N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal

C40H52N2O — CID 159215792

IUPACN-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal
SMILESCCC(C)(/C=N/C(c1ccccc1)c1ccccc1)CC.CCC(C)(C=O)CC.NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N.C13H13N.C7H14O/c1-4-20(3,5-2)16-21-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7(3,5-2)6-8/h6-16,19H,4-5H2,1-3H3;1-10,13H,14H2;6H,4-5H2,1-3H3/b21-16+;;
InChIKeyKRAWGCLXECRMAT-UZYBFUPOSA-N
MW576.87 g/mol
LogP10.42
Rot. Bonds11

About N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal

N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal (PubChem CID 159215792) has the molecular formula C40H52N2O and a molecular weight of 576.87 g/mol. Its IUPAC name is N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal.

Molecular Properties

Compound NameN-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal
PubChem CID159215792
Molecular FormulaC40H52N2O
Molecular Weight576.87 g/mol
Exact Mass576.41
IUPAC NameN-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal
SMILESCCC(C)(/C=N/C(c1ccccc1)c1ccccc1)CC.CCC(C)(C=O)CC.NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N.C13H13N.C7H14O/c1-4-20(3,5-2)16-21-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7(3,5-2)6-8/h6-16,19H,4-5H2,1-3H3;1-10,13H,14H2;6H,4-5H2,1-3H3/b21-16+;;
InChIKeyKRAWGCLXECRMAT-UZYBFUPOSA-N
XLogP10.42
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal?
The IUPAC name of N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal (CID 159215792) is N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal.
What is the SMILES notation for N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal?
The canonical SMILES for N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal is CCC(C)(/C=N/C(c1ccccc1)c1ccccc1)CC.CCC(C)(C=O)CC.NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal?
The InChIKey is KRAWGCLXECRMAT-UZYBFUPOSA-N. The full InChI is InChI=1S/C20H25N.C13H13N.C7H14O/c1-4-20(3,5-2)16-21-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7(3,5-2)6-8/h6-16,19H,4-5H2,1-3H3;1-10,13H,14H2;6H,4-5H2,1-3H3/b21-16+;;.
What are the key properties of N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal?
N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal has a molecular weight of 576.87 g/mol, XLogP of 10.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-ethyl-2-methylbutan-1-imine;diphenylmethanamine;2-ethyl-2-methylbutanal is sourced from PubChem (CID 159215792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).