N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen

C29H47N — CID 142228903

IUPACN-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen
SMILESCC.CCCC1CCC(CNCc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)CC1.[H][H]
InChIInChI=1S/C27H39N.C2H6.H2/c1-5-6-21-7-9-22(10-8-21)19-28-20-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27(2,3)4;1-2;/h11-18,21-22,28H,5-10,19-20H2,1-4H3;1-2H3;1H
InChIKeyJSGIXSZLAFLWJR-UHFFFAOYSA-N
MW409.70 g/mol
LogP8.62
Rot. Bonds7

About N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen

N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen (PubChem CID 142228903) has the molecular formula C29H47N and a molecular weight of 409.70 g/mol. Its IUPAC name is N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen
PubChem CID142228903
Molecular FormulaC29H47N
Molecular Weight409.70 g/mol
Exact Mass409.37
IUPAC NameN-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen
SMILESCC.CCCC1CCC(CNCc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)CC1.[H][H]
InChIInChI=1S/C27H39N.C2H6.H2/c1-5-6-21-7-9-22(10-8-21)19-28-20-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27(2,3)4;1-2;/h11-18,21-22,28H,5-10,19-20H2,1-4H3;1-2H3;1H
InChIKeyJSGIXSZLAFLWJR-UHFFFAOYSA-N
XLogP8.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen?
The IUPAC name of N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen (CID 142228903) is N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen.
What is the SMILES notation for N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen?
The canonical SMILES for N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen is CC.CCCC1CCC(CNCc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)CC1.[H][H].
What is the InChIKey of N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen?
The InChIKey is JSGIXSZLAFLWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N.C2H6.H2/c1-5-6-21-7-9-22(10-8-21)19-28-20-23-11-13-24(14-12-23)25-15-17-26(18-16-25)27(2,3)4;1-2;/h11-18,21-22,28H,5-10,19-20H2,1-4H3;1-2H3;1H.
What are the key properties of N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen?
N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen has a molecular weight of 409.70 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-tert-butylphenyl)phenyl]methyl]-1-(4-propylcyclohexyl)methanamine;ethane;molecular hydrogen is sourced from PubChem (CID 142228903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).