(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride

C11H17Cl2NO2 — CID 171230755

IUPAC(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc([C@@H](N)CCCO)ccc1Cl.Cl
InChIInChI=1S/C11H16ClNO2.ClH/c1-15-11-7-8(4-5-9(11)12)10(13)3-2-6-14;/h4-5,7,10,14H,2-3,6,13H2,1H3;1H/t10-;/m0./s1
InChIKeyZEBNYCDHJOZSDC-PPHPATTJSA-N
MW266.17 g/mol
LogP2.54
Rot. Bonds5

About (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171230755) has the molecular formula C11H17Cl2NO2 and a molecular weight of 266.17 g/mol. Its IUPAC name is (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171230755
Molecular FormulaC11H17Cl2NO2
Molecular Weight266.17 g/mol
Exact Mass265.06
IUPAC Name(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
SMILESCOc1cc([C@@H](N)CCCO)ccc1Cl.Cl
InChIInChI=1S/C11H16ClNO2.ClH/c1-15-11-7-8(4-5-9(11)12)10(13)3-2-6-14;/h4-5,7,10,14H,2-3,6,13H2,1H3;1H/t10-;/m0./s1
InChIKeyZEBNYCDHJOZSDC-PPHPATTJSA-N
XLogP2.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117
(1R)-1-(4-chloro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211107
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
(1R)-1-(4-chloro-3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171211119
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
1-(4-chloro-3-methoxyphenyl)decan-1-amine
CID 105006970
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
(4S)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol
CID 171225472
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride (CID 171230755) is (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride is COc1cc([C@@H](N)CCCO)ccc1Cl.Cl.
What is the InChIKey of (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is ZEBNYCDHJOZSDC-PPHPATTJSA-N. The full InChI is InChI=1S/C11H16ClNO2.ClH/c1-15-11-7-8(4-5-9(11)12)10(13)3-2-6-14;/h4-5,7,10,14H,2-3,6,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 266.17 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171230755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).