(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol

C11H15Cl2NO — CID 20794252

IUPAC(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
SMILESCNC[C@@H](CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H15Cl2NO/c1-14-7-9(4-5-15)8-2-3-10(12)11(13)6-8/h2-3,6,9,14-15H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyTXNNHWQFMLDTLO-SECBINFHSA-N
MW248.15 g/mol
LogP2.68
Rot. Bonds5

About (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol

(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol (PubChem CID 20794252) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
PubChem CID20794252
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
SMILESCNC[C@@H](CCO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H15Cl2NO/c1-14-7-9(4-5-15)8-2-3-10(12)11(13)6-8/h2-3,6,9,14-15H,4-5,7H2,1H3/t9-/m1/s1
InChIKeyTXNNHWQFMLDTLO-SECBINFHSA-N
XLogP2.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
3-(3,4-dichlorophenyl)-5-hydroxy-N-methylpentanamide
CID 140979180
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
3-(4-fluorophenyl)-4-(methylamino)butan-1-ol
CID 59012185
3-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83931252
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987
N-[2-(3,4-dichlorophenyl)-4-(methylamino)butyl]formamide
CID 22636685
1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
CID 11349677
3-(3,4-dichlorophenyl)-4-(1H-imidazol-2-yl)butan-1-ol
CID 70281627
2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;dihydrochloride
CID 69031015
(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride
CID 68977842

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol (CID 20794252) is (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol is CNC[C@@H](CCO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol?
The InChIKey is TXNNHWQFMLDTLO-SECBINFHSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-14-7-9(4-5-15)8-2-3-10(12)11(13)6-8/h2-3,6,9,14-15H,4-5,7H2,1H3/t9-/m1/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol?
(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol has a molecular weight of 248.15 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol is sourced from PubChem (CID 20794252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).