N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine

C14H14ClN3O3 — CID 62102245

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
SMILESCOc1ncccc1CNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-21-14-11(3-2-6-17-14)9-16-8-10-4-5-12(15)7-13(10)18(19)20/h2-7,16H,8-9H2,1H3
InChIKeyIITLLUDEQSHRTM-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.94
Rot. Bonds6

About N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine

N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine (PubChem CID 62102245) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
PubChem CID62102245
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
SMILESCOc1ncccc1CNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-21-14-11(3-2-6-17-14)9-16-8-10-4-5-12(15)7-13(10)18(19)20/h2-7,16H,8-9H2,1H3
InChIKeyIITLLUDEQSHRTM-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'}

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Related Compounds

N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
1-(4-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 54920418
N-[(3,5-dichlorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 60859308
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62845547
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 102876282
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
1-(4-chloro-2-nitrophenyl)-N-(furan-2-ylmethyl)methanamine
CID 62100746

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine (CID 62102245) is N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine is COc1ncccc1CNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The InChIKey is IITLLUDEQSHRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-14-11(3-2-6-17-14)9-16-8-10-4-5-12(15)7-13(10)18(19)20/h2-7,16H,8-9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-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-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 62102245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).