6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine

C21H28ClFN2 — CID 68954354

IUPAC6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine
SMILESCc1ccc(CNC(CN)CC(C)CCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H28ClFN2/c1-15-3-6-17(7-4-15)14-25-20(13-24)11-16(2)5-8-18-9-10-19(23)12-21(18)22/h3-4,6-7,9-10,12,16,20,25H,5,8,11,13-14,24H2,1-2H3
InChIKeyDMKJZWGPXZMHOZ-UHFFFAOYSA-N
MW362.92 g/mol
LogP4.86
Rot. Bonds9

About 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine

6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine (PubChem CID 68954354) has the molecular formula C21H28ClFN2 and a molecular weight of 362.92 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine
PubChem CID68954354
Molecular FormulaC21H28ClFN2
Molecular Weight362.92 g/mol
Exact Mass362.19
IUPAC Name6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine
SMILESCc1ccc(CNC(CN)CC(C)CCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H28ClFN2/c1-15-3-6-17(7-4-15)14-25-20(13-24)11-16(2)5-8-18-9-10-19(23)12-21(18)22/h3-4,6-7,9-10,12,16,20,25H,5,8,11,13-14,24H2,1-2H3
InChIKeyDMKJZWGPXZMHOZ-UHFFFAOYSA-N
XLogP4.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine (CID 68954354) is 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine.
What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine is Cc1ccc(CNC(CN)CC(C)CCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine?
The InChIKey is DMKJZWGPXZMHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2/c1-15-3-6-17(7-4-15)14-25-20(13-24)11-16(2)5-8-18-9-10-19(23)12-21(18)22/h3-4,6-7,9-10,12,16,20,25H,5,8,11,13-14,24H2,1-2H3.
What are the key properties of 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine?
6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine has a molecular weight of 362.92 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-4-methyl-2-N-[(4-methylphenyl)methyl]hexane-1,2-diamine is sourced from PubChem (CID 68954354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).