1-(3-bromo-4-chlorophenyl)heptan-1-amine

C13H19BrClN — CID 115566954

IUPAC1-(3-bromo-4-chlorophenyl)heptan-1-amine
SMILESCCCCCCC(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H19BrClN/c1-2-3-4-5-6-13(16)10-7-8-12(15)11(14)9-10/h7-9,13H,2-6,16H2,1H3
InChIKeyFANJZTUBRAAIPF-UHFFFAOYSA-N
MW304.66 g/mol
LogP5.07
Rot. Bonds6

About 1-(3-bromo-4-chlorophenyl)heptan-1-amine

1-(3-bromo-4-chlorophenyl)heptan-1-amine (PubChem CID 115566954) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)heptan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)heptan-1-amine
PubChem CID115566954
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC Name1-(3-bromo-4-chlorophenyl)heptan-1-amine
SMILESCCCCCCC(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H19BrClN/c1-2-3-4-5-6-13(16)10-7-8-12(15)11(14)9-10/h7-9,13H,2-6,16H2,1H3
InChIKeyFANJZTUBRAAIPF-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-chlorophenyl)octan-1-amine
CID 115566673
(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride
CID 171222559
(1S)-1-(3-bromo-4-chlorophenyl)pentan-1-amine
CID 171222556
1-(3-bromo-4-chlorophenyl)undecan-1-ol
CID 115566565
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-chlorophenyl)-N-ethyloctan-1-amine
CID 115567420
(4R)-4-amino-4-(3-bromo-4-chlorophenyl)butan-1-ol;hydrochloride
CID 171203024
1-(3-bromo-4-chlorophenyl)-N-methylhexan-1-amine
CID 115567316

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)heptan-1-amine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)heptan-1-amine (CID 115566954) is 1-(3-bromo-4-chlorophenyl)heptan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)heptan-1-amine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)heptan-1-amine is CCCCCCC(N)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)heptan-1-amine?
The InChIKey is FANJZTUBRAAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-2-3-4-5-6-13(16)10-7-8-12(15)11(14)9-10/h7-9,13H,2-6,16H2,1H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)heptan-1-amine?
1-(3-bromo-4-chlorophenyl)heptan-1-amine has a molecular weight of 304.66 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)heptan-1-amine is sourced from PubChem (CID 115566954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).