(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide

C17H24N2O — CID 115344108

IUPAC(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
SMILESCC1CCC(CNC(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-13-5-7-15(8-6-13)12-19-17(20)10-9-14-3-2-4-16(18)11-14/h2-4,9-11,13,15H,5-8,12,18H2,1H3,(H,19,20)/b10-9+
InChIKeyPXRNWNZXIBRSBK-MDZDMXLPSA-N
MW272.39 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide

(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide (PubChem CID 115344108) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
PubChem CID115344108
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
SMILESCC1CCC(CNC(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C17H24N2O/c1-13-5-7-15(8-6-13)12-19-17(20)10-9-14-3-2-4-16(18)11-14/h2-4,9-11,13,15H,5-8,12,18H2,1H3,(H,19,20)/b10-9+
InChIKeyPXRNWNZXIBRSBK-MDZDMXLPSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344107
(E)-3-(3-aminophenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 115344347
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 115344693
(E)-3-(3-aminophenyl)-N-(3,5-dimethylcyclohexyl)prop-2-enamide
CID 115344331
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
2-cyclopropylethyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 106202755
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 106254784

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide (CID 115344108) is (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide is CC1CCC(CNC(=O)/C=C/c2cccc(N)c2)CC1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
The InChIKey is PXRNWNZXIBRSBK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-5-7-15(8-6-13)12-19-17(20)10-9-14-3-2-4-16(18)11-14/h2-4,9-11,13,15H,5-8,12,18H2,1H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide has a molecular weight of 272.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 115344108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).