(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride

C14H23Cl2NO2 — CID 171264476

IUPAC(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCOc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1Cl.Cl
InChIInChI=1S/C14H22ClNO2.ClH/c1-9(2)4-7-12(17)14(16)10-5-6-11(15)13(8-10)18-3;/h5-6,8-9,12,14,17H,4,7,16H2,1-3H3;1H/t12-,14+;/m0./s1
InChIKeyPNODOTUQTPCVLB-DSHXVJGRSA-N
MW308.25 g/mol
LogP3.57
Rot. Bonds6

About (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171264476) has the molecular formula C14H23Cl2NO2 and a molecular weight of 308.25 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171264476
Molecular FormulaC14H23Cl2NO2
Molecular Weight308.25 g/mol
Exact Mass307.11
IUPAC Name(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCOc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1Cl.Cl
InChIInChI=1S/C14H22ClNO2.ClH/c1-9(2)4-7-12(17)14(16)10-5-6-11(15)13(8-10)18-3;/h5-6,8-9,12,14,17H,4,7,16H2,1-3H3;1H/t12-,14+;/m0./s1
InChIKeyPNODOTUQTPCVLB-DSHXVJGRSA-N
XLogP3.57
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264606
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
CID 79698300
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride (CID 171264476) is (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride is COc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1Cl.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is PNODOTUQTPCVLB-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H22ClNO2.ClH/c1-9(2)4-7-12(17)14(16)10-5-6-11(15)13(8-10)18-3;/h5-6,8-9,12,14,17H,4,7,16H2,1-3H3;1H/t12-,14+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 308.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171264476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).