N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine

C12H16BrN — CID 115691104

IUPACN-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrN/c1-4-10(3)14-8-11-5-6-12(13)9(2)7-11/h4-7,10,14H,1,8H2,2-3H3
InChIKeyUYXFEBCONYMMKF-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.42
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine

N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine (PubChem CID 115691104) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
PubChem CID115691104
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrN/c1-4-10(3)14-8-11-5-6-12(13)9(2)7-11/h4-7,10,14H,1,8H2,2-3H3
InChIKeyUYXFEBCONYMMKF-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
CID 115668235
N-[(4-methoxy-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691288
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
CID 104867673
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine (CID 115691104) is N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine is C=CC(C)NCc1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine?
The InChIKey is UYXFEBCONYMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-4-10(3)14-8-11-5-6-12(13)9(2)7-11/h4-7,10,14H,1,8H2,2-3H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine?
N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine has a molecular weight of 254.17 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 N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine is sourced from PubChem (CID 115691104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).