N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

C13H12ClN3O2 — CID 55036935

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNCc1ccncc1
InChIInChI=1S/C13H12ClN3O2/c14-12-2-1-11(13(7-12)17(18)19)9-16-8-10-3-5-15-6-4-10/h1-7,16H,8-9H2
InChIKeyDNTRHEZDKFULNB-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.93
Rot. Bonds5

About N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 55036935) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID55036935
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNCc1ccncc1
InChIInChI=1S/C13H12ClN3O2/c14-12-2-1-11(13(7-12)17(18)19)9-16-8-10-3-5-15-6-4-10/h1-7,16H,8-9H2
InChIKeyDNTRHEZDKFULNB-UHFFFAOYSA-N
XLogP2.93
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxy-3-pyridinyl)methanamine
CID 62102245
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
1-(4-chloro-2-nitrophenyl)-N-(furan-2-ylmethyl)methanamine
CID 62100746
1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62845547
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(2-bromo-5-chlorophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66159083
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (CID 55036935) is N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is O=[N+]([O-])c1cc(Cl)ccc1CNCc1ccncc1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is DNTRHEZDKFULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-12-2-1-11(13(7-12)17(18)19)9-16-8-10-3-5-15-6-4-10/h1-7,16H,8-9H2.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 277.71 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 55036935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).