(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride

C16H28ClNO4 — CID 171237731

IUPAC(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](O)C[C@@H](N)C(C)(C)C)c(OC)c1OC.Cl
InChIInChI=1S/C16H27NO4.ClH/c1-16(2,3)13(17)9-11(18)10-7-8-12(19-4)15(21-6)14(10)20-5;/h7-8,11,13,18H,9,17H2,1-6H3;1H/t11-,13-;/m1./s1
InChIKeySWOXWCZOYYQIFU-LOCPCMAASA-N
MW333.86 g/mol
LogP2.93
Rot. Bonds6

About (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride

(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride (PubChem CID 171237731) has the molecular formula C16H28ClNO4 and a molecular weight of 333.86 g/mol. Its IUPAC name is (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
PubChem CID171237731
Molecular FormulaC16H28ClNO4
Molecular Weight333.86 g/mol
Exact Mass333.17
IUPAC Name(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](O)C[C@@H](N)C(C)(C)C)c(OC)c1OC.Cl
InChIInChI=1S/C16H27NO4.ClH/c1-16(2,3)13(17)9-11(18)10-7-8-12(19-4)15(21-6)14(10)20-5;/h7-8,11,13,18H,9,17H2,1-6H3;1H/t11-,13-;/m1./s1
InChIKeySWOXWCZOYYQIFU-LOCPCMAASA-N
XLogP2.93
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 171236802
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
4-methoxy-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol
CID 103028273
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
2-amino-5-(2,3,4-trimethoxyphenyl)hexan-3-ol
CID 83934134

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride?
The IUPAC name of (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride (CID 171237731) is (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride?
The canonical SMILES for (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride is COc1ccc([C@H](O)C[C@@H](N)C(C)(C)C)c(OC)c1OC.Cl.
What is the InChIKey of (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride?
The InChIKey is SWOXWCZOYYQIFU-LOCPCMAASA-N. The full InChI is InChI=1S/C16H27NO4.ClH/c1-16(2,3)13(17)9-11(18)10-7-8-12(19-4)15(21-6)14(10)20-5;/h7-8,11,13,18H,9,17H2,1-6H3;1H/t11-,13-;/m1./s1.
What are the key properties of (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride?
(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride is sourced from PubChem (CID 171237731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).