N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine

C14H13ClN2O2 — CID 43462215

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCc2ccccc2)c1
InChIInChI=1S/C14H13ClN2O2/c15-14-7-6-13(17(18)19)8-12(14)10-16-9-11-4-2-1-3-5-11/h1-8,16H,9-10H2
InChIKeyROFJCNFPLYKYCO-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.54
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine (PubChem CID 43462215) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine
PubChem CID43462215
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCc2ccccc2)c1
InChIInChI=1S/C14H13ClN2O2/c15-14-7-6-13(17(18)19)8-12(14)10-16-9-11-4-2-1-3-5-11/h1-8,16H,9-10H2
InChIKeyROFJCNFPLYKYCO-UHFFFAOYSA-N
XLogP3.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine (CID 43462215) is N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine is O=[N+]([O-])c1ccc(Cl)c(CNCc2ccccc2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine?
The InChIKey is ROFJCNFPLYKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-14-7-6-13(17(18)19)8-12(14)10-16-9-11-4-2-1-3-5-11/h1-8,16H,9-10H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine has a molecular weight of 276.72 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 43462215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).