1-(2-bromo-4-chlorophenyl)octan-1-amine

C14H21BrClN — CID 107992453

IUPAC1-(2-bromo-4-chlorophenyl)octan-1-amine
SMILESCCCCCCCC(N)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClN/c1-2-3-4-5-6-7-14(17)12-9-8-11(16)10-13(12)15/h8-10,14H,2-7,17H2,1H3
InChIKeySPOPXPUUSLTNQB-UHFFFAOYSA-N
MW318.69 g/mol
LogP5.46
Rot. Bonds7

About 1-(2-bromo-4-chlorophenyl)octan-1-amine

1-(2-bromo-4-chlorophenyl)octan-1-amine (PubChem CID 107992453) has the molecular formula C14H21BrClN and a molecular weight of 318.69 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)octan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)octan-1-amine
PubChem CID107992453
Molecular FormulaC14H21BrClN
Molecular Weight318.69 g/mol
Exact Mass317.05
IUPAC Name1-(2-bromo-4-chlorophenyl)octan-1-amine
SMILESCCCCCCCC(N)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClN/c1-2-3-4-5-6-7-14(17)12-9-8-11(16)10-13(12)15/h8-10,14H,2-7,17H2,1H3
InChIKeySPOPXPUUSLTNQB-UHFFFAOYSA-N
XLogP5.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.69
LogP ≤ 55.46
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

(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
1-(3-bromo-5-chloro-2-methoxyphenyl)decan-1-amine
CID 65447812
1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-(2-bromo-4-chlorophenyl)-N-propylhexan-1-amine
CID 107992534
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
1-(2-bromo-4-chlorophenyl)-2-ethoxyethanamine
CID 107994199
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
CID 117472459

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)octan-1-amine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)octan-1-amine (CID 107992453) is 1-(2-bromo-4-chlorophenyl)octan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)octan-1-amine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)octan-1-amine is CCCCCCCC(N)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)octan-1-amine?
The InChIKey is SPOPXPUUSLTNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN/c1-2-3-4-5-6-7-14(17)12-9-8-11(16)10-13(12)15/h8-10,14H,2-7,17H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)octan-1-amine?
1-(2-bromo-4-chlorophenyl)octan-1-amine has a molecular weight of 318.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)octan-1-amine is sourced from PubChem (CID 107992453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).