1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine

C10H12BrCl2N — CID 107859511

IUPAC1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
SMILESCC(CBr)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12BrCl2N/c1-7(5-11)14-6-8-2-3-9(12)10(13)4-8/h2-4,7,14H,5-6H2,1H3
InChIKeyJAPOYUQJHVNYPR-UHFFFAOYSA-N
MW297.02 g/mol
LogP3.87
Rot. Bonds4

About 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine

1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine (PubChem CID 107859511) has the molecular formula C10H12BrCl2N and a molecular weight of 297.02 g/mol. Its IUPAC name is 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
PubChem CID107859511
Molecular FormulaC10H12BrCl2N
Molecular Weight297.02 g/mol
Exact Mass294.95
IUPAC Name1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
SMILESCC(CBr)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12BrCl2N/c1-7(5-11)14-6-8-2-3-9(12)10(13)4-8/h2-4,7,14H,5-6H2,1H3
InChIKeyJAPOYUQJHVNYPR-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.02
LogP ≤ 53.87
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

N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
4-N-[(3,4-dichlorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43080551
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
CID 784034
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
CID 107887543
(2R)-2-[(3-bromo-4-chlorophenyl)methylamino]propan-1-ol
CID 114987242
N-[(3,4-dichlorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 43221490
N-[(3,4-dichlorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181276
(1S)-N-[(3,4-dichlorophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28647738
2-[(3,4-dichlorophenyl)methylamino]propane-1,3-diol
CID 65315014
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine?
The IUPAC name of 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine (CID 107859511) is 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine is CC(CBr)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine?
The InChIKey is JAPOYUQJHVNYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2N/c1-7(5-11)14-6-8-2-3-9(12)10(13)4-8/h2-4,7,14H,5-6H2,1H3.
What are the key properties of 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine?
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine has a molecular weight of 297.02 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 107859511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).