N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine

C20H19ClN2 — CID 52837040

IUPACN-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine
SMILESClc1ncccc1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H19ClN2/c21-20-19(12-7-13-22-20)16-23(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13H,14-16H2
InChIKeyLEEHBSSOYNEADO-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.94
Rot. Bonds6

About N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine

N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine (PubChem CID 52837040) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine
PubChem CID52837040
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC NameN-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine
SMILESClc1ncccc1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H19ClN2/c21-20-19(12-7-13-22-20)16-23(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13H,14-16H2
InChIKeyLEEHBSSOYNEADO-UHFFFAOYSA-N
XLogP4.94
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine (CID 52837040) is N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine is Clc1ncccc1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine?
The InChIKey is LEEHBSSOYNEADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2/c21-20-19(12-7-13-22-20)16-23(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-13H,14-16H2.
What are the key properties of N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine?
N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine has a molecular weight of 322.84 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-chloro-3-pyridinyl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 52837040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).