(1S)-1-(3,4-dibromophenyl)hexan-1-amine

C12H17Br2N — CID 171235073

IUPAC(1S)-1-(3,4-dibromophenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(Br)c(Br)c1
InChIInChI=1S/C12H17Br2N/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1
InChIKeyURDBWXIDBFEBDV-LBPRGKRZSA-N
MW335.08 g/mol
LogP4.79
Rot. Bonds5

About (1S)-1-(3,4-dibromophenyl)hexan-1-amine

(1S)-1-(3,4-dibromophenyl)hexan-1-amine (PubChem CID 171235073) has the molecular formula C12H17Br2N and a molecular weight of 335.08 g/mol. Its IUPAC name is (1S)-1-(3,4-dibromophenyl)hexan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4-dibromophenyl)hexan-1-amine
PubChem CID171235073
Molecular FormulaC12H17Br2N
Molecular Weight335.08 g/mol
Exact Mass332.97
IUPAC Name(1S)-1-(3,4-dibromophenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1ccc(Br)c(Br)c1
InChIInChI=1S/C12H17Br2N/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1
InChIKeyURDBWXIDBFEBDV-LBPRGKRZSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 54.79
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-(3,4-dibromophenyl)butan-1-amine
CID 130739510
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463
(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride
CID 171222559
1-(3-bromo-4-chlorophenyl)octan-1-amine
CID 115566673
1-(3-bromo-4-chlorophenyl)heptan-1-amine
CID 115566954
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
(1R)-1-(3,4-dibromophenyl)-4-methylpentan-1-amine
CID 171215462
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
CID 115833310

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dibromophenyl)hexan-1-amine?
The IUPAC name of (1S)-1-(3,4-dibromophenyl)hexan-1-amine (CID 171235073) is (1S)-1-(3,4-dibromophenyl)hexan-1-amine.
What is the SMILES notation for (1S)-1-(3,4-dibromophenyl)hexan-1-amine?
The canonical SMILES for (1S)-1-(3,4-dibromophenyl)hexan-1-amine is CCCCC[C@H](N)c1ccc(Br)c(Br)c1.
What is the InChIKey of (1S)-1-(3,4-dibromophenyl)hexan-1-amine?
The InChIKey is URDBWXIDBFEBDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17Br2N/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3,4-dibromophenyl)hexan-1-amine?
(1S)-1-(3,4-dibromophenyl)hexan-1-amine has a molecular weight of 335.08 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dibromophenyl)hexan-1-amine is sourced from PubChem (CID 171235073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).