1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine

C21H28ClFN2 — CID 67159346

IUPAC1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine
SMILESCc1ccc(CNC(Cc2ccc(F)cc2Cl)C(N)CC(C)C)cc1
InChIInChI=1S/C21H28ClFN2/c1-14(2)10-20(24)21(11-17-8-9-18(23)12-19(17)22)25-13-16-6-4-15(3)5-7-16/h4-9,12,14,20-21,25H,10-11,13,24H2,1-3H3
InChIKeyPDQMBAQCCIEGML-UHFFFAOYSA-N
MW362.92 g/mol
LogP4.86
Rot. Bonds8

About 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine

1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine (PubChem CID 67159346) has the molecular formula C21H28ClFN2 and a molecular weight of 362.92 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine
PubChem CID67159346
Molecular FormulaC21H28ClFN2
Molecular Weight362.92 g/mol
Exact Mass362.19
IUPAC Name1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine
SMILESCc1ccc(CNC(Cc2ccc(F)cc2Cl)C(N)CC(C)C)cc1
InChIInChI=1S/C21H28ClFN2/c1-14(2)10-20(24)21(11-17-8-9-18(23)12-19(17)22)25-13-16-6-4-15(3)5-7-16/h4-9,12,14,20-21,25H,10-11,13,24H2,1-3H3
InChIKeyPDQMBAQCCIEGML-UHFFFAOYSA-N
XLogP4.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Norchlorcyclizine
CID 9340
Clobenzorex
CID 735998
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)--hydrogen chloride (1/2)
CID 9704
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)
CID 9705
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796
[2-Amino-1-(2-Chlorophenyl)Ethyl]Dimethylamine
CID 3158580

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine (CID 67159346) is 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine is Cc1ccc(CNC(Cc2ccc(F)cc2Cl)C(N)CC(C)C)cc1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine?
The InChIKey is PDQMBAQCCIEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2/c1-14(2)10-20(24)21(11-17-8-9-18(23)12-19(17)22)25-13-16-6-4-15(3)5-7-16/h4-9,12,14,20-21,25H,10-11,13,24H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine?
1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine has a molecular weight of 362.92 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-5-methyl-2-N-[(4-methylphenyl)methyl]hexane-2,3-diamine is sourced from PubChem (CID 67159346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).