N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine

C14H14ClN3O3 — CID 62316745

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
SMILESCOc1cc(CNCc2cc([N+](=O)[O-])ccc2Cl)ccn1
InChIInChI=1S/C14H14ClN3O3/c1-21-14-6-10(4-5-17-14)8-16-9-11-7-12(18(19)20)2-3-13(11)15/h2-7,16H,8-9H2,1H3
InChIKeyOTJKXASHBQYECM-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.94
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine

N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine (PubChem CID 62316745) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
PubChem CID62316745
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
SMILESCOc1cc(CNCc2cc([N+](=O)[O-])ccc2Cl)ccn1
InChIInChI=1S/C14H14ClN3O3/c1-21-14-6-10(4-5-17-14)8-16-9-11-7-12(18(19)20)2-3-13(11)15/h2-7,16H,8-9H2,1H3
InChIKeyOTJKXASHBQYECM-UHFFFAOYSA-N
XLogP2.94
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-fluoro-2-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 62990430
N-[(2-chloro-4-methylphenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 106862632
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-(3-chloro-4-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 81145864
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
N-[(2-methoxyphenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 60760659
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine (CID 62316745) is N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine is COc1cc(CNCc2cc([N+](=O)[O-])ccc2Cl)ccn1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
The InChIKey is OTJKXASHBQYECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-14-6-10(4-5-17-14)8-16-9-11-7-12(18(19)20)2-3-13(11)15/h2-7,16H,8-9H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine has a molecular weight of 307.74 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine is sourced from PubChem (CID 62316745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).