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

C21H28ClFN2 — CID 10090073

IUPAC2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
SMILESCc1ccc(CNCC(CC(C)C)NCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H28ClFN2/c1-15(2)10-20(14-24-12-17-6-4-16(3)5-7-17)25-13-18-8-9-19(23)11-21(18)22/h4-9,11,15,20,24-25H,10,12-14H2,1-3H3
InChIKeyRQJDSXAIONNZNU-UHFFFAOYSA-N
MW362.92 g/mol
LogP5.08
Rot. Bonds9

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

2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine (PubChem CID 10090073) has the molecular formula C21H28ClFN2 and a molecular weight of 362.92 g/mol. Its IUPAC name is 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
PubChem CID10090073
Molecular FormulaC21H28ClFN2
Molecular Weight362.92 g/mol
Exact Mass362.19
IUPAC Name2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
SMILESCc1ccc(CNCC(CC(C)C)NCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C21H28ClFN2/c1-15(2)10-20(14-24-12-17-6-4-16(3)5-7-17)25-13-18-8-9-19(23)11-21(18)22/h4-9,11,15,20,24-25H,10,12-14H2,1-3H3
InChIKeyRQJDSXAIONNZNU-UHFFFAOYSA-N
XLogP5.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine?
The IUPAC name of 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine (CID 10090073) is 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine?
The canonical SMILES for 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine is Cc1ccc(CNCC(CC(C)C)NCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine?
The InChIKey is RQJDSXAIONNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2/c1-15(2)10-20(14-24-12-17-6-4-16(3)5-7-17)25-13-18-8-9-19(23)11-21(18)22/h4-9,11,15,20,24-25H,10,12-14H2,1-3H3.
What are the key properties of 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine?
2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine has a molecular weight of 362.92 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1-N-[(4-methylphenyl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 10090073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).