N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine

C12H16BrN — CID 66045461

IUPACN-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine
SMILESC=C(CC)CNCc1cccc(Br)c1
InChIInChI=1S/C12H16BrN/c1-3-10(2)8-14-9-11-5-4-6-12(13)7-11/h4-7,14H,2-3,8-9H2,1H3
InChIKeyZXYHDWKSWWPSKP-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.50
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine

N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine (PubChem CID 66045461) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine
PubChem CID66045461
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC NameN-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine
SMILESC=C(CC)CNCc1cccc(Br)c1
InChIInChI=1S/C12H16BrN/c1-3-10(2)8-14-9-11-5-4-6-12(13)7-11/h4-7,14H,2-3,8-9H2,1H3
InChIKeyZXYHDWKSWWPSKP-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.50
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

2-methylidene-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66045680
2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
CID 103243958
N-[(3-bromophenyl)methyl]-3-methoxyprop-1-en-2-amine
CID 166967466
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
1-(3-bromophenyl)-4-methylidenehexan-2-ol
CID 66045073
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
1-(3-bromophenyl)-N-[(3,5-dimethylphenyl)methyl]methanamine
CID 54984173
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
N-[(3-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451744
N-[(3-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65024298
1-(3-bromophenyl)-4-methylidene-N-propylhexan-2-amine
CID 66047440

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine (CID 66045461) is N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine is C=C(CC)CNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine?
The InChIKey is ZXYHDWKSWWPSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-3-10(2)8-14-9-11-5-4-6-12(13)7-11/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine?
N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine is sourced from PubChem (CID 66045461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).