N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine

C13H12ClN3O2 — CID 22034114

IUPACN-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
SMILESCc1cc(NCc2ccccc2)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-9-7-11(12(17(18)19)13(14)16-9)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyHIKHSXIILCCBHX-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.56
Rot. Bonds4

About N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine

N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine (PubChem CID 22034114) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
PubChem CID22034114
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
SMILESCc1cc(NCc2ccccc2)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-9-7-11(12(17(18)19)13(14)16-9)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
InChIKeyHIKHSXIILCCBHX-UHFFFAOYSA-N
XLogP3.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine
CID 72697560
N-benzyl-2,6-dibromo-3-nitropyridin-4-amine
CID 87304636
N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485
2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine
CID 86100856
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
N-benzyl-2,6-dimethylquinolin-4-amine
CID 719873
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
N-benzyl-3-chloro-5-nitro-2H-indazol-7-amine
CID 11392492
N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614094
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine?
The IUPAC name of N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine (CID 22034114) is N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine is Cc1cc(NCc2ccccc2)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine?
The InChIKey is HIKHSXIILCCBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-9-7-11(12(17(18)19)13(14)16-9)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine?
N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine has a molecular weight of 277.71 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine is sourced from PubChem (CID 22034114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).