(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride

C15H26ClNO3 — CID 171219374

IUPAC(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(OC)c(OC)c1OC.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-5-6-7-8-12(16)11-9-10-13(17-2)15(19-4)14(11)18-3;/h9-10,12H,5-8,16H2,1-4H3;1H/t12-;/m0./s1
InChIKeyNYQKXHLJGKTQHD-YDALLXLXSA-N
MW303.83 g/mol
LogP3.71
Rot. Bonds8

About (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride

(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride (PubChem CID 171219374) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
PubChem CID171219374
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Name(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(OC)c(OC)c1OC.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-5-6-7-8-12(16)11-9-10-13(17-2)15(19-4)14(11)18-3;/h9-10,12H,5-8,16H2,1-4H3;1H/t12-;/m0./s1
InChIKeyNYQKXHLJGKTQHD-YDALLXLXSA-N
XLogP3.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-methoxynaphthalen-1-yl)hexan-1-amine;hydrochloride
CID 171213235
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
N-methyl-1-(2,3,4-trimethoxyphenyl)hexan-1-amine
CID 43589032
4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 115850047
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)pentane-1,5-diamine;hydrochloride
CID 171221531
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexan-1-amine
CID 171216454
1-(2-methoxy-5-methylphenyl)decan-1-amine
CID 65449338
1-(2-methoxy-4-methylphenyl)undecan-1-amine
CID 106791391
1-(2-methoxy-5-methylphenyl)undecan-1-amine
CID 115845828
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride (CID 171219374) is (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1ccc(OC)c(OC)c1OC.Cl.
What is the InChIKey of (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride?
The InChIKey is NYQKXHLJGKTQHD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H25NO3.ClH/c1-5-6-7-8-12(16)11-9-10-13(17-2)15(19-4)14(11)18-3;/h9-10,12H,5-8,16H2,1-4H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride?
(1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3,4-trimethoxyphenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171219374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).