2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile

C42H43N5O3 — CID 159896959

IUPAC2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile
SMILESN#C/C=C/c1ccccc1.NC(/C=C/c1ccccc1)=N\Cc1ccccc1O.NCc1ccccc1O.[H]/N=C(/C=C/c1ccccc1)OC
InChIInChI=1S/C16H16N2O.C10H11NO.C9H7N.C7H9NO/c17-16(11-10-13-6-2-1-3-7-13)18-12-14-8-4-5-9-15(14)19;1-12-10(11)8-7-9-5-3-2-4-6-9;10-8-4-7-9-5-2-1-3-6-9;8-5-6-3-1-2-4-7(6)9/h1-11,19H,12H2,(H2,17,18);2-8,11H,1H3;1-7H;1-4,9H,5,8H2/b11-10+;8-7+,11-10-;7-4+;
InChIKeyNVLSNAJYDGAEMO-DQUZLEDMSA-N
MW665.84 g/mol
LogP8.36
Rot. Bonds8

About 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile

2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile (PubChem CID 159896959) has the molecular formula C42H43N5O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile
PubChem CID159896959
Molecular FormulaC42H43N5O3
Molecular Weight665.84 g/mol
Exact Mass665.34
IUPAC Name2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile
SMILESN#C/C=C/c1ccccc1.NC(/C=C/c1ccccc1)=N\Cc1ccccc1O.NCc1ccccc1O.[H]/N=C(/C=C/c1ccccc1)OC
InChIInChI=1S/C16H16N2O.C10H11NO.C9H7N.C7H9NO/c17-16(11-10-13-6-2-1-3-7-13)18-12-14-8-4-5-9-15(14)19;1-12-10(11)8-7-9-5-3-2-4-6-9;10-8-4-7-9-5-2-1-3-6-9;8-5-6-3-1-2-4-7(6)9/h1-11,19H,12H2,(H2,17,18);2-8,11H,1H3;1-7H;1-4,9H,5,8H2/b11-10+;8-7+,11-10-;7-4+;
InChIKeyNVLSNAJYDGAEMO-DQUZLEDMSA-N
XLogP8.36
TPSA161.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 58.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(ethylideneamino) 3-phenylprop-2-enimidate
CID 123284160
(E)-N'-[(4-fluorophenyl)methyl]-3-phenylprop-2-enimidamide;hydrochloride
CID 69118649
(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride
CID 69131247
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718
2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 174690155
(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile
CID 157177195
methyl 2-imino-4-phenylbut-3-enoate
CID 91293785
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride
CID 159134258
[3-(2-cyanoethenyl)phenyl]thiourea
CID 169483737
(E)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 14955604
2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid
CID 87997778

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile (CID 159896959) is 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile is N#C/C=C/c1ccccc1.NC(/C=C/c1ccccc1)=N\Cc1ccccc1O.NCc1ccccc1O.[H]/N=C(/C=C/c1ccccc1)OC.
What is the InChIKey of 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile?
The InChIKey is NVLSNAJYDGAEMO-DQUZLEDMSA-N. The full InChI is InChI=1S/C16H16N2O.C10H11NO.C9H7N.C7H9NO/c17-16(11-10-13-6-2-1-3-7-13)18-12-14-8-4-5-9-15(14)19;1-12-10(11)8-7-9-5-3-2-4-6-9;10-8-4-7-9-5-2-1-3-6-9;8-5-6-3-1-2-4-7(6)9/h1-11,19H,12H2,(H2,17,18);2-8,11H,1H3;1-7H;1-4,9H,5,8H2/b11-10+;8-7+,11-10-;7-4+;.
What are the key properties of 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile?
2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile has a molecular weight of 665.84 g/mol, XLogP of 8.36, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)phenol;(E)-N'-[(2-hydroxyphenyl)methyl]-3-phenylprop-2-enimidamide;methyl (E)-3-phenylprop-2-enimidate;(E)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 159896959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).