1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride

C21H29Cl2NO2 — CID 19424022

IUPAC1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride
SMILESCN(C)CC(O)COc1ccccc1CCCCc1ccccc1Cl.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-23(2)15-19(24)16-25-21-14-8-6-12-18(21)11-4-3-9-17-10-5-7-13-20(17)22;/h5-8,10,12-14,19,24H,3-4,9,11,15-16H2,1-2H3;1H
InChIKeyAUENTIPJIXFDSA-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.63
Rot. Bonds10

About 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride

1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride (PubChem CID 19424022) has the molecular formula C21H29Cl2NO2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride
PubChem CID19424022
Molecular FormulaC21H29Cl2NO2
Molecular Weight398.37 g/mol
Exact Mass397.16
IUPAC Name1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride
SMILESCN(C)CC(O)COc1ccccc1CCCCc1ccccc1Cl.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-23(2)15-19(24)16-25-21-14-8-6-12-18(21)11-4-3-9-17-10-5-7-13-20(17)22;/h5-8,10,12-14,19,24H,3-4,9,11,15-16H2,1-2H3;1H
InChIKeyAUENTIPJIXFDSA-UHFFFAOYSA-N
XLogP4.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride
CID 57497649
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride
CID 19423958
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
1-(2-octylphenoxy)propan-2-ol
CID 142740915
(2R)-1-(2-chlorophenoxy)-3-(diethylamino)propan-2-ol
CID 7185787
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 21124907
1,3-bis[2-(chloromethyl)phenoxy]propan-2-ol
CID 11336770
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
1-[bis(2-methylpropyl)amino]-3-(2-chlorophenoxy)propan-2-ol
CID 2914248
1-[2-(aminomethyl)phenoxy]-3-[2-(dimethylamino)ethyl-methylamino]propan-2-ol
CID 63694109
CID 158871625
CID 158871625

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride (CID 19424022) is 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride is CN(C)CC(O)COc1ccccc1CCCCc1ccccc1Cl.Cl.
What is the InChIKey of 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride?
The InChIKey is AUENTIPJIXFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2.ClH/c1-23(2)15-19(24)16-25-21-14-8-6-12-18(21)11-4-3-9-17-10-5-7-13-20(17)22;/h5-8,10,12-14,19,24H,3-4,9,11,15-16H2,1-2H3;1H.
What are the key properties of 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride?
1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride has a molecular weight of 398.37 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 19424022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).