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Chemical ID: 4121960

Chemical ID:

4121960

Name [?]:

N-[1-(2-furyl)but-3-enyl]-3,4-dimethoxy-aniline

SMILES [?]:

COc1ccc(cc1OC)NC(CC=C)c2ccco2

InChi [?]:

InChI=1/C16H19NO3/c1-4-6-13(14-7-5-10-20-14)17-12-8-9-15(18-2)16(11-12)19-3/h4-5,7-11,13,17H,1,6H2,2-3H3

InChi Info:

AuxInfo=1/0/N:15,1,10,14,18,13,17,5,4,19,7,6,12,16,3,8,11,2,9,20/rA:20cCOCCCCCCOCNCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s12;d16;s17;d18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	6.3845
Area:	476.115
Solvation:	-5.51838
Coulombic:	-34.3358

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	273.327
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.72
LogP (Chemaxon):	2.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value