N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine

C28H42N2 — CID 46231560

IUPACN-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCC(C)c1ccc(CNCC2CCCC(CNCc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C28H42N2/c1-21(2)27-12-8-23(9-13-27)17-29-19-25-6-5-7-26(16-25)20-30-18-24-10-14-28(15-11-24)22(3)4/h8-15,21-22,25-26,29-30H,5-7,16-20H2,1-4H3
InChIKeyZTGFDUNVXFZGCA-UHFFFAOYSA-N
MW406.66 g/mol
LogP6.62
Rot. Bonds10

About N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine

N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine (PubChem CID 46231560) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
PubChem CID46231560
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
SMILESCC(C)c1ccc(CNCC2CCCC(CNCc3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C28H42N2/c1-21(2)27-12-8-23(9-13-27)17-29-19-25-6-5-7-26(16-25)20-30-18-24-10-14-28(15-11-24)22(3)4/h8-15,21-22,25-26,29-30H,5-7,16-20H2,1-4H3
InChIKeyZTGFDUNVXFZGCA-UHFFFAOYSA-N
XLogP6.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine (CID 46231560) is N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine is CC(C)c1ccc(CNCC2CCCC(CNCc3ccc(C(C)C)cc3)C2)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
The InChIKey is ZTGFDUNVXFZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2/c1-21(2)27-12-8-23(9-13-27)17-29-19-25-6-5-7-26(16-25)20-30-18-24-10-14-28(15-11-24)22(3)4/h8-15,21-22,25-26,29-30H,5-7,16-20H2,1-4H3.
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine?
N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine has a molecular weight of 406.66 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]-1-[3-[[(4-propan-2-ylphenyl)methylamino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 46231560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).