(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride

C21H29Cl2NO2 — CID 68588137

IUPAC(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCCCc1cccc(Oc2ccc(CCC[C@@](C)(N)CO)c(Cl)c2)c1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-3-6-16-7-4-9-18(13-16)25-19-11-10-17(20(22)14-19)8-5-12-21(2,23)15-24;/h4,7,9-11,13-14,24H,3,5-6,8,12,15,23H2,1-2H3;1H/t21-;/m1./s1
InChIKeyWRXDXCOKCMLORL-ZMBIFBSDSA-N
MW398.37 g/mol
LogP5.54
Rot. Bonds9

About (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride

(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride (PubChem CID 68588137) has the molecular formula C21H29Cl2NO2 and a molecular weight of 398.37 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
PubChem CID68588137
Molecular FormulaC21H29Cl2NO2
Molecular Weight398.37 g/mol
Exact Mass397.16
IUPAC Name(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
SMILESCCCc1cccc(Oc2ccc(CCC[C@@](C)(N)CO)c(Cl)c2)c1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-3-6-16-7-4-9-18(13-16)25-19-11-10-17(20(22)14-19)8-5-12-21(2,23)15-24;/h4,7,9-11,13-14,24H,3,5-6,8,12,15,23H2,1-2H3;1H/t21-;/m1./s1
InChIKeyWRXDXCOKCMLORL-ZMBIFBSDSA-N
XLogP5.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentoxy]-oxophosphanium
CID 69008899
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
[2-chloro-4-(3-ethylphenoxy)phenyl]methanol
CID 114064321
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339
2-chloro-4-(3-propylphenoxy)benzaldehyde
CID 58022595
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
2-chloro-1-(chloromethyl)-4-(3-ethylphenoxy)benzene
CID 114064490
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
2-amino-6-(3-ethylphenoxy)-2-methylhexan-1-ol
CID 64802185
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
CID 59837309
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride?
The IUPAC name of (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride (CID 68588137) is (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride.
What is the SMILES notation for (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride?
The canonical SMILES for (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride is CCCc1cccc(Oc2ccc(CCC[C@@](C)(N)CO)c(Cl)c2)c1.Cl.
What is the InChIKey of (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride?
The InChIKey is WRXDXCOKCMLORL-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H28ClNO2.ClH/c1-3-6-16-7-4-9-18(13-16)25-19-11-10-17(20(22)14-19)8-5-12-21(2,23)15-24;/h4,7,9-11,13-14,24H,3,5-6,8,12,15,23H2,1-2H3;1H/t21-;/m1./s1.
What are the key properties of (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride?
(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride has a molecular weight of 398.37 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride is sourced from PubChem (CID 68588137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).