1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol

C21H23ClN2O — CID 547158

IUPAC1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol
SMILESCN(C)CCCC(O)(c1ccncc1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C21H23ClN2O/c1-24(2)15-5-12-21(25,16-10-13-23-14-11-16)19-8-9-20(22)18-7-4-3-6-17(18)19/h3-4,6-11,13-14,25H,5,12,15H2,1-2H3
InChIKeyAHPBWCKZLHUASJ-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.47
Rot. Bonds6

About 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol

1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol (PubChem CID 547158) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol.

Molecular Properties

Compound Name1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol
PubChem CID547158
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol
SMILESCN(C)CCCC(O)(c1ccncc1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C21H23ClN2O/c1-24(2)15-5-12-21(25,16-10-13-23-14-11-16)19-8-9-20(22)18-7-4-3-6-17(18)19/h3-4,6-11,13-14,25H,5,12,15H2,1-2H3
InChIKeyAHPBWCKZLHUASJ-UHFFFAOYSA-N
XLogP4.47
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-bis(4-chlorophenyl)-4-(dimethylamino)butan-1-ol
CID 52946911
4-(dimethylamino)-1-phenyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 163905024
1-(3-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-1-ol
CID 24834786
(1R)-1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 73415977
1-(5-chloro-2-methylsulfanylphenyl)-4-(dimethylamino)-1-phenylbutan-1-ol
CID 24834788
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
6-(dimethylamino)-2,3-dimethyl-2-phenylhexan-3-ol
CID 11834795
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
5-(dimethylamino)-2-(2-phenylquinolin-4-yl)pentan-2-ol
CID 547010
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol?
The IUPAC name of 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol (CID 547158) is 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol.
What is the SMILES notation for 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol?
The canonical SMILES for 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol is CN(C)CCCC(O)(c1ccncc1)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol?
The InChIKey is AHPBWCKZLHUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-24(2)15-5-12-21(25,16-10-13-23-14-11-16)19-8-9-20(22)18-7-4-3-6-17(18)19/h3-4,6-11,13-14,25H,5,12,15H2,1-2H3.
What are the key properties of 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol?
1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol has a molecular weight of 354.88 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloronaphthalen-1-yl)-4-(dimethylamino)-1-pyridin-4-ylbutan-1-ol is sourced from PubChem (CID 547158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).