(1S)-1-(3,5-dichlorophenyl)hexan-1-amine

C12H17Cl2N — CID 171222079

IUPAC(1S)-1-(3,5-dichlorophenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H17Cl2N/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1
InChIKeyCTDLQLFXTSLGEU-LBPRGKRZSA-N
MW246.18 g/mol
LogP4.57
Rot. Bonds5

About (1S)-1-(3,5-dichlorophenyl)hexan-1-amine

(1S)-1-(3,5-dichlorophenyl)hexan-1-amine (PubChem CID 171222079) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is (1S)-1-(3,5-dichlorophenyl)hexan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,5-dichlorophenyl)hexan-1-amine
PubChem CID171222079
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name(1S)-1-(3,5-dichlorophenyl)hexan-1-amine
SMILESCCCCC[C@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H17Cl2N/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1
InChIKeyCTDLQLFXTSLGEU-LBPRGKRZSA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 54.57
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-chloro-5-methylphenyl)decan-1-amine
CID 115831880
1-(3-chloro-5-methylphenyl)nonan-1-amine
CID 115835851
(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
CID 171219101
1-(3-chlorophenyl)decan-1-amine
CID 63412045
1-(3-chlorophenyl)undecan-1-amine
CID 63411961
1-(3,5-dichlorophenyl)hexan-1-ol
CID 65149742
(1R)-1-(3,5-dimethylphenyl)hexan-1-amine
CID 171202167
1-(3,5-difluorophenyl)hexan-1-amine
CID 62605213
(1R)-1-(3-bromo-5-chlorophenyl)butan-1-amine
CID 130706946
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
(3R)-3-amino-3-(3,5-dichlorophenyl)propan-1-ol;hydrochloride
CID 171202547
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dichlorophenyl)hexan-1-amine?
The IUPAC name of (1S)-1-(3,5-dichlorophenyl)hexan-1-amine (CID 171222079) is (1S)-1-(3,5-dichlorophenyl)hexan-1-amine.
What is the SMILES notation for (1S)-1-(3,5-dichlorophenyl)hexan-1-amine?
The canonical SMILES for (1S)-1-(3,5-dichlorophenyl)hexan-1-amine is CCCCC[C@H](N)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S)-1-(3,5-dichlorophenyl)hexan-1-amine?
The InChIKey is CTDLQLFXTSLGEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17Cl2N/c1-2-3-4-5-12(15)9-6-10(13)8-11(14)7-9/h6-8,12H,2-5,15H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3,5-dichlorophenyl)hexan-1-amine?
(1S)-1-(3,5-dichlorophenyl)hexan-1-amine has a molecular weight of 246.18 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dichlorophenyl)hexan-1-amine is sourced from PubChem (CID 171222079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).