N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine

C12H16BrCl2N — CID 107867232

IUPACN-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrCl2N/c1-2-12(8-14,9-15)16-7-10-3-5-11(13)6-4-10/h3-6,16H,2,7-9H2,1H3
InChIKeyPGAMXITUVWHLHY-UHFFFAOYSA-N
MW325.08 g/mol
LogP4.17
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine

N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine (PubChem CID 107867232) has the molecular formula C12H16BrCl2N and a molecular weight of 325.08 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
PubChem CID107867232
Molecular FormulaC12H16BrCl2N
Molecular Weight325.08 g/mol
Exact Mass322.98
IUPAC NameN-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrCl2N/c1-2-12(8-14,9-15)16-7-10-3-5-11(13)6-4-10/h3-6,16H,2,7-9H2,1H3
InChIKeyPGAMXITUVWHLHY-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethyl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 107867136
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867078
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
N-[(2-bromo-4-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867058
N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867124
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
CID 107868413
1-chloro-2-(chloromethyl)-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
CID 107867153
3-ethyl-N-[(4-phenylphenyl)methyl]pentan-3-amine
CID 65039408
3-ethyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 65039298
N-[(4-cyclopropylphenyl)methyl]-3-ethylpentan-3-amine
CID 79984769
3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65030147

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine (CID 107867232) is N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine is CCC(CCl)(CCl)NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The InChIKey is PGAMXITUVWHLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2N/c1-2-12(8-14,9-15)16-7-10-3-5-11(13)6-4-10/h3-6,16H,2,7-9H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine has a molecular weight of 325.08 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine is sourced from PubChem (CID 107867232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).