2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine

C23H31BrN2 — CID 71500072

IUPAC2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCCCc1ccc(CNC2CCCCC2NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H31BrN2/c1-2-5-18-8-10-19(11-9-18)16-25-22-6-3-4-7-23(22)26-17-20-12-14-21(24)15-13-20/h8-15,22-23,25-26H,2-7,16-17H2,1H3
InChIKeyPCJMZFFXQRKWDW-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.59
Rot. Bonds8

About 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine

2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine (PubChem CID 71500072) has the molecular formula C23H31BrN2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine
PubChem CID71500072
Molecular FormulaC23H31BrN2
Molecular Weight415.42 g/mol
Exact Mass414.17
IUPAC Name2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCCCc1ccc(CNC2CCCCC2NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H31BrN2/c1-2-5-18-8-10-19(11-9-18)16-25-22-6-3-4-7-23(22)26-17-20-12-14-21(24)15-13-20/h8-15,22-23,25-26H,2-7,16-17H2,1H3
InChIKeyPCJMZFFXQRKWDW-UHFFFAOYSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine (CID 71500072) is 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine is CCCc1ccc(CNC2CCCCC2NCc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is PCJMZFFXQRKWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2/c1-2-5-18-8-10-19(11-9-18)16-25-22-6-3-4-7-23(22)26-17-20-12-14-21(24)15-13-20/h8-15,22-23,25-26H,2-7,16-17H2,1H3.
What are the key properties of 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine?
2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 415.42 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 71500072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).