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Chemical ID: 4119938
Chemical ID:
4119938
Name [?]:
1-(3,4-dimethoxyphenyl)-N-(2-furylmethyl)but-3-en-1-amine
SMILES [?]:
COc1ccc(cc1OC)C(CC=C)NCc2ccco2
InChi [?]:
InChI=1/C17H21NO3/c1-4-6-15(18-12-14-7-5-10-21-14)13-8-9-16(19-2)17(11-13)20-3/h4-5,7-11,15,18H,1,6,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:14,1,10,13,19,12,18,5,4,20,7,16,6,17,11,3,8,15,2,9,21/rA:21cCOCCCCCCOCCCCCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s11;s15;s16;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.00579 |
Area: | 514.892 |
Solvation: | -5.86651 |
Coulombic: | -31.5154 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 287.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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