(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine

C16H25NO3 — CID 171219387

IUPAC(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc([C@@H](N)C2CCCCC2)c(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-18-13-10-9-12(15(19-2)16(13)20-3)14(17)11-7-5-4-6-8-11/h9-11,14H,4-8,17H2,1-3H3/t14-/m0/s1
InChIKeyPGCTVNDIVHQZKD-AWEZNQCLSA-N
MW279.38 g/mol
LogP3.29
Rot. Bonds5

About (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine

(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine (PubChem CID 171219387) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine
PubChem CID171219387
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine
SMILESCOc1ccc([C@@H](N)C2CCCCC2)c(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-18-13-10-9-12(15(19-2)16(13)20-3)14(17)11-7-5-4-6-8-11/h9-11,14H,4-8,17H2,1-3H3/t14-/m0/s1
InChIKeyPGCTVNDIVHQZKD-AWEZNQCLSA-N
XLogP3.29
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclohexylmethanamine
CID 171202015
cyclobutyl-(2,4-dimethoxy-3-methylphenyl)methanamine
CID 82291299
(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methanamine
CID 171246211
(S)-cyclopentyl-(2,3-dimethoxyphenyl)methanamine;hydrochloride
CID 171218788
(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
CID 171160903
(S)-cyclobutyl-(2,3-dimethoxyphenyl)methanamine;hydrochloride
CID 171218784
1-[chloro(cyclopentyl)methyl]-2,3,4-trimethoxybenzene
CID 61084262
1-cyclohexyl-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 43589052
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
(R)-cyclohexyl-(2,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171200242
(R)-cyclohexyl-(5-fluoro-2-methoxyphenyl)methanamine
CID 93023442
(R)-cyclopentyl-(2-methoxyphenyl)methanamine;hydrochloride
CID 171200457

Frequently Asked Questions

What is the IUPAC name of (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine?
The IUPAC name of (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine (CID 171219387) is (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine.
What is the SMILES notation for (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine?
The canonical SMILES for (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine is COc1ccc([C@@H](N)C2CCCCC2)c(OC)c1OC.
What is the InChIKey of (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine?
The InChIKey is PGCTVNDIVHQZKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-18-13-10-9-12(15(19-2)16(13)20-3)14(17)11-7-5-4-6-8-11/h9-11,14H,4-8,17H2,1-3H3/t14-/m0/s1.
What are the key properties of (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine?
(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine has a molecular weight of 279.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine is sourced from PubChem (CID 171219387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).