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

C17H24N2O — CID 115344107

IUPAC(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
SMILESCC1CCC(CNC(=O)/C=C/c2ccc(N)cc2)CC1
InChIInChI=1S/C17H24N2O/c1-13-2-4-15(5-3-13)12-19-17(20)11-8-14-6-9-16(18)10-7-14/h6-11,13,15H,2-5,12,18H2,1H3,(H,19,20)/b11-8+
InChIKeyBSXKLCOBYCRCCB-DHZHZOJOSA-N
MW272.39 g/mol
LogP3.22
Rot. Bonds4

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

(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide (PubChem CID 115344107) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
PubChem CID115344107
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
SMILESCC1CCC(CNC(=O)/C=C/c2ccc(N)cc2)CC1
InChIInChI=1S/C17H24N2O/c1-13-2-4-15(5-3-13)12-19-17(20)11-8-14-6-9-16(18)10-7-14/h6-11,13,15H,2-5,12,18H2,1H3,(H,19,20)/b11-8+
InChIKeyBSXKLCOBYCRCCB-DHZHZOJOSA-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-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108
(E)-3-(4-aminophenyl)-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide
CID 115343829
(E)-3-(4-aminophenyl)-N-(2,4-dimethylcyclohexyl)prop-2-enamide
CID 115344222
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 103280113
(E)-3-(4-aminophenyl)-N-(2-cyclohexyloxyethyl)prop-2-enamide
CID 115344193
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
(E)-3-(4-aminophenyl)-N-(1-methylpyrrolidin-3-yl)prop-2-enamide
CID 115343735
(E)-3-(4-aminophenyl)-N-[(1-methylcyclobutyl)methyl]prop-2-enamide
CID 114107791

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide (CID 115344107) is (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide is CC1CCC(CNC(=O)/C=C/c2ccc(N)cc2)CC1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
The InChIKey is BSXKLCOBYCRCCB-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-2-4-15(5-3-13)12-19-17(20)11-8-14-6-9-16(18)10-7-14/h6-11,13,15H,2-5,12,18H2,1H3,(H,19,20)/b11-8+.
What are the key properties of (E)-3-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide?
(E)-3-(4-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-(4-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 115344107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).