(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide

C13H16BrNO — CID 60553199

IUPAC(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
SMILESCC/C=C(/C)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-3-5-10(2)13(16)15-9-11-6-4-7-12(14)8-11/h4-8H,3,9H2,1-2H3,(H,15,16)/b10-5-
InChIKeyJLWKBYPSNRCOMW-YHYXMXQVSA-N
MW282.18 g/mol
LogP3.42
Rot. Bonds4

About (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide

(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide (PubChem CID 60553199) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
PubChem CID60553199
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
SMILESCC/C=C(/C)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c1-3-5-10(2)13(16)15-9-11-6-4-7-12(14)8-11/h4-8H,3,9H2,1-2H3,(H,15,16)/b10-5-
InChIKeyJLWKBYPSNRCOMW-YHYXMXQVSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.42
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

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 76868296
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
2-[2-[(3-bromophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 7357757
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884600
(Z)-2-methyl-N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]pent-2-enamide
CID 94820446
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
(2S)-2-amino-N-[(3-bromophenyl)methyl]butanamide;hydrochloride
CID 119279834

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide (CID 60553199) is (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide is CC/C=C(/C)C(=O)NCc1cccc(Br)c1.
What is the InChIKey of (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide?
The InChIKey is JLWKBYPSNRCOMW-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-3-5-10(2)13(16)15-9-11-6-4-7-12(14)8-11/h4-8H,3,9H2,1-2H3,(H,15,16)/b10-5-.
What are the key properties of (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide?
(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide has a molecular weight of 282.18 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 60553199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).