(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

C16H20BrNO — CID 7976082

IUPAC(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO/c1-12-5-2-3-8-15(12)18-16(19)10-9-13-6-4-7-14(17)11-13/h4,6-7,9-12,15H,2-3,5,8H2,1H3,(H,18,19)/b10-9+/t12-,15-/m0/s1
InChIKeyMFVHPCFMGHOIKR-WKZUOKLVSA-N
MW322.25 g/mol
LogP4.16
Rot. Bonds3

About (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 7976082) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
PubChem CID7976082
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO/c1-12-5-2-3-8-15(12)18-16(19)10-9-13-6-4-7-14(17)11-13/h4,6-7,9-12,15H,2-3,5,8H2,1H3,(H,18,19)/b10-9+/t12-,15-/m0/s1
InChIKeyMFVHPCFMGHOIKR-WKZUOKLVSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941453
(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
(E)-3-(3-bromophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 114549911
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
CID 8902193
(E)-3-(3-bromophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 42904423

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (CID 7976082) is (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is C[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is MFVHPCFMGHOIKR-WKZUOKLVSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-12-5-2-3-8-15(12)18-16(19)10-9-13-6-4-7-14(17)11-13/h4,6-7,9-12,15H,2-3,5,8H2,1H3,(H,18,19)/b10-9+/t12-,15-/m0/s1.
What are the key properties of (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 322.25 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7976082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).