1-(4-benzhydrylpiperidin-1-yl)propan-1-imine

C21H26N2 — CID 13097863

IUPAC1-(4-benzhydrylpiperidin-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2/c1-2-20(22)23-15-13-19(14-16-23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21-22H,2,13-16H2,1H3/b22-20+
InChIKeyGZUKVGRBWDPMIH-LSDHQDQOSA-N
MW306.45 g/mol
LogP4.92
Rot. Bonds4

About 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine

1-(4-benzhydrylpiperidin-1-yl)propan-1-imine (PubChem CID 13097863) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine.

Molecular Properties

Compound Name1-(4-benzhydrylpiperidin-1-yl)propan-1-imine
PubChem CID13097863
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-(4-benzhydrylpiperidin-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2/c1-2-20(22)23-15-13-19(14-16-23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21-22H,2,13-16H2,1H3/b22-20+
InChIKeyGZUKVGRBWDPMIH-LSDHQDQOSA-N
XLogP4.92
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine?
The IUPAC name of 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine (CID 13097863) is 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine.
What is the SMILES notation for 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine?
The canonical SMILES for 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine is [H]/N=C(\CC)N1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine?
The InChIKey is GZUKVGRBWDPMIH-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H26N2/c1-2-20(22)23-15-13-19(14-16-23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21-22H,2,13-16H2,1H3/b22-20+.
What are the key properties of 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine?
1-(4-benzhydrylpiperidin-1-yl)propan-1-imine has a molecular weight of 306.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperidin-1-yl)propan-1-imine is sourced from PubChem (CID 13097863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).