(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride

C13H21Cl2NO2 — CID 68628163

IUPAC(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride
SMILESCc1cc(OCCC[C@H](O)CCN)ccc1Cl.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-10-9-12(4-5-13(10)14)17-8-2-3-11(16)6-7-15;/h4-5,9,11,16H,2-3,6-8,15H2,1H3;1H/t11-;/m0./s1
InChIKeyFCFQRJVNLUCCFJ-MERQFXBCSA-N
MW294.22 g/mol
LogP2.94
Rot. Bonds7

About (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride

(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride (PubChem CID 68628163) has the molecular formula C13H21Cl2NO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride
PubChem CID68628163
Molecular FormulaC13H21Cl2NO2
Molecular Weight294.22 g/mol
Exact Mass293.09
IUPAC Name(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride
SMILESCc1cc(OCCC[C@H](O)CCN)ccc1Cl.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-10-9-12(4-5-13(10)14)17-8-2-3-11(16)6-7-15;/h4-5,9,11,16H,2-3,6-8,15H2,1H3;1H/t11-;/m0./s1
InChIKeyFCFQRJVNLUCCFJ-MERQFXBCSA-N
XLogP2.94
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
5-(4-chloro-3-methylphenoxy)-2-(2,4-dichlorophenyl)pentan-1-ol
CID 23315464
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
4-(4-chloro-3-methylphenoxy)-2-phenylbutan-1-amine
CID 82138850
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285
1-amino-5-(3-chlorophenoxy)pentan-3-ol
CID 112508122
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
1-amino-5-(3,5-dimethylphenoxy)pentan-3-ol
CID 112508033
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
2-[2-(4-chloro-3-methylphenoxy)ethylamino]butan-1-ol
CID 68629028

Frequently Asked Questions

What is the IUPAC name of (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride?
The IUPAC name of (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride (CID 68628163) is (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride.
What is the SMILES notation for (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride?
The canonical SMILES for (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride is Cc1cc(OCCC[C@H](O)CCN)ccc1Cl.Cl.
What is the InChIKey of (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride?
The InChIKey is FCFQRJVNLUCCFJ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H20ClNO2.ClH/c1-10-9-12(4-5-13(10)14)17-8-2-3-11(16)6-7-15;/h4-5,9,11,16H,2-3,6-8,15H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride?
(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride has a molecular weight of 294.22 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride is sourced from PubChem (CID 68628163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).