(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine

C14H21NO3 — CID 171219146

IUPAC(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine
SMILESCOc1cc([C@@H](N)C2CCC2)cc(OC)c1OC
InChIInChI=1S/C14H21NO3/c1-16-11-7-10(13(15)9-5-4-6-9)8-12(17-2)14(11)18-3/h7-9,13H,4-6,15H2,1-3H3/t13-/m0/s1
InChIKeyZZAITELBKXMPRN-ZDUSSCGKSA-N
MW251.33 g/mol
LogP2.51
Rot. Bonds5

About (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine

(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine (PubChem CID 171219146) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine
PubChem CID171219146
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine
SMILESCOc1cc([C@@H](N)C2CCC2)cc(OC)c1OC
InChIInChI=1S/C14H21NO3/c1-16-11-7-10(13(15)9-5-4-6-9)8-12(17-2)14(11)18-3/h7-9,13H,4-6,15H2,1-3H3/t13-/m0/s1
InChIKeyZZAITELBKXMPRN-ZDUSSCGKSA-N
XLogP2.51
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-cyclopentyl-(3,4,5-trimethoxyphenyl)methanamine;hydrochloride
CID 171199622
(S)-cyclopentyl-(3,4,5-trimethoxyphenyl)methanamine;hydrochloride
CID 171219149
oxan-3-yl-(3,4,5-trimethoxyphenyl)methanamine
CID 107139267
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
(R)-cyclopropyl-(4-methoxy-3,5-dimethylphenyl)methanamine;hydrochloride
CID 171211641
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
(R)-cyclobutyl-(4-methoxy-3-methylphenyl)methanamine;hydrochloride
CID 171213709
cyclooctyl-(3,5-dimethoxyphenyl)methanamine
CID 80603608
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140
cyclobutyl-(2,4-dimethoxy-3-methylphenyl)methanamine
CID 82291299
cyclohexyl-(4-fluoro-3-methoxyphenyl)methanamine
CID 83824510
(S)-cyclobutyl-(3,5-dimethylphenyl)methanamine
CID 130055056

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine?
The IUPAC name of (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine (CID 171219146) is (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine.
What is the SMILES notation for (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine?
The canonical SMILES for (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine is COc1cc([C@@H](N)C2CCC2)cc(OC)c1OC.
What is the InChIKey of (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine?
The InChIKey is ZZAITELBKXMPRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-16-11-7-10(13(15)9-5-4-6-9)8-12(17-2)14(11)18-3/h7-9,13H,4-6,15H2,1-3H3/t13-/m0/s1.
What are the key properties of (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine?
(S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine has a molecular weight of 251.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-(3,4,5-trimethoxyphenyl)methanamine is sourced from PubChem (CID 171219146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).