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

C27H31BrN2 — CID 23939860

IUPAC4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine
SMILESNC1CCC(N(Cc2ccc(Br)cc2)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31BrN2/c28-24-13-11-21(12-14-24)19-30(26-17-15-25(29)16-18-26)20-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25-27H,15-20,29H2
InChIKeySZAQJGMZEVBABZ-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.35
Rot. Bonds7

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

4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine (PubChem CID 23939860) has the molecular formula C27H31BrN2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine
PubChem CID23939860
Molecular FormulaC27H31BrN2
Molecular Weight463.46 g/mol
Exact Mass462.17
IUPAC Name4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine
SMILESNC1CCC(N(Cc2ccc(Br)cc2)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31BrN2/c28-24-13-11-21(12-14-24)19-30(26-17-15-25(29)16-18-26)20-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25-27H,15-20,29H2
InChIKeySZAQJGMZEVBABZ-UHFFFAOYSA-N
XLogP6.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine (CID 23939860) is 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine is NC1CCC(N(Cc2ccc(Br)cc2)CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine?
The InChIKey is SZAQJGMZEVBABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2/c28-24-13-11-21(12-14-24)19-30(26-17-15-25(29)16-18-26)20-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,25-27H,15-20,29H2.
What are the key properties of 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine?
4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine has a molecular weight of 463.46 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 23939860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).