N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine

C18H20ClN — CID 536176

IUPACN-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine
SMILESCC(C)(CCl)/C(=N/Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20ClN/c1-18(2,14-19)17(16-11-7-4-8-12-16)20-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3/b20-17+
InChIKeySNROAENGAQRUKJ-LVZFUZTISA-N
MW285.82 g/mol
LogP4.94
Rot. Bonds5

About N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine

N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine (PubChem CID 536176) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine.

Molecular Properties

Compound NameN-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine
PubChem CID536176
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC NameN-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine
SMILESCC(C)(CCl)/C(=N/Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20ClN/c1-18(2,14-19)17(16-11-7-4-8-12-16)20-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3/b20-17+
InChIKeySNROAENGAQRUKJ-LVZFUZTISA-N
XLogP4.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine?
The IUPAC name of N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine (CID 536176) is N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine.
What is the SMILES notation for N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine?
The canonical SMILES for N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine is CC(C)(CCl)/C(=N/Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine?
The InChIKey is SNROAENGAQRUKJ-LVZFUZTISA-N. The full InChI is InChI=1S/C18H20ClN/c1-18(2,14-19)17(16-11-7-4-8-12-16)20-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3/b20-17+.
What are the key properties of N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine?
N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine has a molecular weight of 285.82 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-2,2-dimethyl-1-phenylpropan-1-imine is sourced from PubChem (CID 536176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).