(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride

C20H26ClNO — CID 171234044

IUPAC(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
SMILESCc1cc([C@@H](N)C2CCC2)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H25NO.ClH/c1-14-11-18(19(21)17-9-6-10-17)12-15(2)20(14)22-13-16-7-4-3-5-8-16;/h3-5,7-8,11-12,17,19H,6,9-10,13,21H2,1-2H3;1H/t19-;/m0./s1
InChIKeyQKYVPQWBBAVCAK-FYZYNONXSA-N
MW331.89 g/mol
LogP5.10
Rot. Bonds5

About (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride

(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride (PubChem CID 171234044) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
PubChem CID171234044
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
SMILESCc1cc([C@@H](N)C2CCC2)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H25NO.ClH/c1-14-11-18(19(21)17-9-6-10-17)12-15(2)20(14)22-13-16-7-4-3-5-8-16;/h3-5,7-8,11-12,17,19H,6,9-10,13,21H2,1-2H3;1H/t19-;/m0./s1
InChIKeyQKYVPQWBBAVCAK-FYZYNONXSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-1-cyclopentyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171271044
(1S,2R)-2-amino-1-cyclopropyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171265367
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
(R)-cyclohexyl-(4-methoxy-3-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171213011
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
(S)-cyclopentyl-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 171234171

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride (CID 171234044) is (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride is Cc1cc([C@@H](N)C2CCC2)cc(C)c1OCc1ccccc1.Cl.
What is the InChIKey of (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride?
The InChIKey is QKYVPQWBBAVCAK-FYZYNONXSA-N. The full InChI is InChI=1S/C20H25NO.ClH/c1-14-11-18(19(21)17-9-6-10-17)12-15(2)20(14)22-13-16-7-4-3-5-8-16;/h3-5,7-8,11-12,17,19H,6,9-10,13,21H2,1-2H3;1H/t19-;/m0./s1.
What are the key properties of (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride?
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride has a molecular weight of 331.89 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 171234044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).