(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride

C12H19Cl2N — CID 171219101

IUPAC(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10;/h5-7,9,12H,2-4,8,14H2,1H3;1H/t12-;/m0./s1
InChIKeyRRRTUVOBSNXXMJ-YDALLXLXSA-N
MW248.20 g/mol
LogP4.34
Rot. Bonds5

About (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride

(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride (PubChem CID 171219101) has the molecular formula C12H19Cl2N and a molecular weight of 248.20 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
PubChem CID171219101
Molecular FormulaC12H19Cl2N
Molecular Weight248.20 g/mol
Exact Mass247.09
IUPAC Name(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cccc(Cl)c1.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10;/h5-7,9,12H,2-4,8,14H2,1H3;1H/t12-;/m0./s1
InChIKeyRRRTUVOBSNXXMJ-YDALLXLXSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 54.34
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-chlorophenyl)decan-1-amine
CID 63412045
1-(3-chlorophenyl)undecan-1-amine
CID 63411961
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
(1S)-1-(3-propan-2-ylphenyl)hexan-1-amine;hydrochloride
CID 171231590
(1S)-1-(3,5-dichlorophenyl)hexan-1-amine
CID 171222079
1-phenylhexan-1-amine;hydrochloride
CID 3033249
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643
(1R)-1-(3-propan-2-ylphenyl)hexan-1-amine
CID 171211984
1-(3-bromophenyl)hexan-1-amine
CID 62602572
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
chloromethane;1-phenyltridecan-1-amine
CID 175245788

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride (CID 171219101) is (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1cccc(Cl)c1.Cl.
What is the InChIKey of (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride?
The InChIKey is RRRTUVOBSNXXMJ-YDALLXLXSA-N. The full InChI is InChI=1S/C12H18ClN.ClH/c1-2-3-4-8-12(14)10-6-5-7-11(13)9-10;/h5-7,9,12H,2-4,8,14H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride?
(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride has a molecular weight of 248.20 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171219101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).