4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline

C38H48N4 — CID 153497949

IUPAC4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline
SMILESCNCc1ccc(C2(c3ccc(N(C)C)cc3)CCC(c3ccc(CNC)cc3)(c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C38H48N4/c1-39-27-29-7-11-31(12-8-29)37(33-15-19-35(20-16-33)41(3)4)23-25-38(26-24-37,32-13-9-30(10-14-32)28-40-2)34-17-21-36(22-18-34)42(5)6/h7-22,39-40H,23-28H2,1-6H3
InChIKeyFQLKONXPZULYRV-UHFFFAOYSA-N
MW560.83 g/mol
LogP7.10
Rot. Bonds10

About 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline

4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline (PubChem CID 153497949) has the molecular formula C38H48N4 and a molecular weight of 560.83 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline
PubChem CID153497949
Molecular FormulaC38H48N4
Molecular Weight560.83 g/mol
Exact Mass560.39
IUPAC Name4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline
SMILESCNCc1ccc(C2(c3ccc(N(C)C)cc3)CCC(c3ccc(CNC)cc3)(c3ccc(N(C)C)cc3)CC2)cc1
InChIInChI=1S/C38H48N4/c1-39-27-29-7-11-31(12-8-29)37(33-15-19-35(20-16-33)41(3)4)23-25-38(26-24-37,32-13-9-30(10-14-32)28-40-2)34-17-21-36(22-18-34)42(5)6/h7-22,39-40H,23-28H2,1-6H3
InChIKeyFQLKONXPZULYRV-UHFFFAOYSA-N
XLogP7.10
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[1-[4-(methylaminomethyl)phenyl]ethyl]aniline
CID 153497957
N,N-dimethyl-4-[[(1-methylcyclopropyl)amino]methyl]aniline
CID 115635128
1-[4-(1-ethylcyclopropyl)phenyl]-N-methylmethanamine
CID 166794538
N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 43281892
4-[amino-[4-(methylaminomethyl)phenyl]-phenylmethyl]-N,N-dimethylaniline
CID 59157450
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 7567
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-[[4-(dimethylamino)phenyl]methyl]-4-methyloxan-4-amine
CID 113321797
4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]-N,N-dimethylaniline
CID 78912341
1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 3853433
N-[[4-(dimethylamino)phenyl]methyl]-3-methyloxolan-3-amine
CID 115768832
1-amino-N-[[4-(dimethylamino)phenyl]methyl]cyclobutane-1-carboxamide
CID 81171925

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline (CID 153497949) is 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline is CNCc1ccc(C2(c3ccc(N(C)C)cc3)CCC(c3ccc(CNC)cc3)(c3ccc(N(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline?
The InChIKey is FQLKONXPZULYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4/c1-39-27-29-7-11-31(12-8-29)37(33-15-19-35(20-16-33)41(3)4)23-25-38(26-24-37,32-13-9-30(10-14-32)28-40-2)34-17-21-36(22-18-34)42(5)6/h7-22,39-40H,23-28H2,1-6H3.
What are the key properties of 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline?
4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline has a molecular weight of 560.83 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylamino)phenyl]-1,4-bis[4-(methylaminomethyl)phenyl]cyclohexyl]-N,N-dimethylaniline is sourced from PubChem (CID 153497949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).