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Chemical ID: 6512012

Chemical ID:

6512012

Name [?]:

2-(4-diethylaminophenyl)benzooxazol-5-amine

SMILES [?]:

CCN(CC)c1ccc(cc1)c2nc3cc(ccc3o2)N

InChi [?]:

InChI=1/C17H19N3O/c1-3-20(4-2)14-8-5-12(6-9-14)17-19-15-11-13(18)7-10-16(15)21-17/h5-11H,3-4,18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,8,10,17,7,11,18,15,9,16,6,14,19,12,21,13,3,20/E:(1,2)(3,4)(5,6)(8,9)/rA:21nCCNCCCCCCCCCNCCCCCCON/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3902
Area:	490.91
Solvation:	-1.88254
Coulombic:	-38.3319

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.352
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.4
LogP (Chemaxon):	4.18

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value