(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol

C16H17Cl2NO — CID 78939961

IUPAC(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO/c1-11(20)13-6-7-16(15(18)9-13)19(2)10-12-4-3-5-14(17)8-12/h3-9,11,20H,10H2,1-2H3/t11-/m0/s1
InChIKeyAMVHLXVJTURUJO-NSHDSACASA-N
MW310.22 g/mol
LogP4.68
Rot. Bonds4

About (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol

(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol (PubChem CID 78939961) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
PubChem CID78939961
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccc(Cl)c2)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO/c1-11(20)13-6-7-16(15(18)9-13)19(2)10-12-4-3-5-14(17)8-12/h3-9,11,20H,10H2,1-2H3/t11-/m0/s1
InChIKeyAMVHLXVJTURUJO-NSHDSACASA-N
XLogP4.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63532231
1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 62909049
(1R)-1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 63371054
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
4-[(1R)-1-aminoethyl]-N-benzyl-2-chloro-N-methylaniline
CID 63368307
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
1-[3-chloro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]phenyl]ethanol
CID 62907848
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
3-chloro-1-N-[(3-chlorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 104834227
[4-[(3-chlorophenyl)methyl-methylamino]-3-methylphenyl]methanol
CID 62121892

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol (CID 78939961) is (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol is C[C@H](O)c1ccc(N(C)Cc2cccc(Cl)c2)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol?
The InChIKey is AMVHLXVJTURUJO-NSHDSACASA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-11(20)13-6-7-16(15(18)9-13)19(2)10-12-4-3-5-14(17)8-12/h3-9,11,20H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol has a molecular weight of 310.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol is sourced from PubChem (CID 78939961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).