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

C13H22ClNO — CID 171219723

IUPAC(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cccc(OC)c1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-3-4-5-9-13(14)11-7-6-8-12(10-11)15-2;/h6-8,10,13H,3-5,9,14H2,1-2H3;1H/t13-;/m0./s1
InChIKeyLNBNJYNXOBPTOG-ZOWNYOTGSA-N
MW243.78 g/mol
LogP3.70
Rot. Bonds6

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

(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride (PubChem CID 171219723) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
PubChem CID171219723
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cccc(OC)c1.Cl
InChIInChI=1S/C13H21NO.ClH/c1-3-4-5-9-13(14)11-7-6-8-12(10-11)15-2;/h6-8,10,13H,3-5,9,14H2,1-2H3;1H/t13-;/m0./s1
InChIKeyLNBNJYNXOBPTOG-ZOWNYOTGSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
(1R)-1-(3-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171200212
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
1-(3-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758487
1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
1-(3,5-dimethoxyphenyl)decan-1-amine
CID 115831732
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
N',N'-diethyl-1-(3-methoxyphenyl)propane-1,3-diamine
CID 79087795
1-(3-methoxyphenyl)-N-methyloctan-1-amine
CID 62606041
1-(3-methoxyphenyl)-3-methylhexan-1-amine
CID 62605848
(1S)-1-(3-propan-2-ylphenyl)hexan-1-amine;hydrochloride
CID 171231590
1-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 79016250

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride (CID 171219723) is (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1cccc(OC)c1.Cl.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride?
The InChIKey is LNBNJYNXOBPTOG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-3-4-5-9-13(14)11-7-6-8-12(10-11)15-2;/h6-8,10,13H,3-5,9,14H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride?
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171219723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).