(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol

C13H19Cl2NO — CID 171237440

IUPAC(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@H](N)C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-13(2,3)12(16)7-11(17)8-4-5-9(14)10(15)6-8/h4-6,11-12,17H,7,16H2,1-3H3/t11-,12+/m0/s1
InChIKeyZKSHYOAOOXQSFL-NWDGAFQWSA-N
MW276.21 g/mol
LogP3.79
Rot. Bonds3

About (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol

(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol (PubChem CID 171237440) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
PubChem CID171237440
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@H](N)C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-13(2,3)12(16)7-11(17)8-4-5-9(14)10(15)6-8/h4-6,11-12,17H,7,16H2,1-3H3/t11-,12+/m0/s1
InChIKeyZKSHYOAOOXQSFL-NWDGAFQWSA-N
XLogP3.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 171237726
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237115
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol (CID 171237440) is (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)[C@H](N)C[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is ZKSHYOAOOXQSFL-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-13(2,3)12(16)7-11(17)8-4-5-9(14)10(15)6-8/h4-6,11-12,17H,7,16H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol?
(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 276.21 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 171237440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).