2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline

C15H16ClN3O2 — CID 103185493

IUPAC2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ncc(C)c([N+](=O)[O-])c2C)c(Cl)c1
InChIInChI=1S/C15H16ClN3O2/c1-9-4-5-13(12(16)6-9)18-8-14-11(3)15(19(20)21)10(2)7-17-14/h4-7,18H,8H2,1-3H3
InChIKeyHGDRQPYPOHHHBR-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.18
Rot. Bonds4

About 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline

2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline (PubChem CID 103185493) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline
PubChem CID103185493
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ncc(C)c([N+](=O)[O-])c2C)c(Cl)c1
InChIInChI=1S/C15H16ClN3O2/c1-9-4-5-13(12(16)6-9)18-8-14-11(3)15(19(20)21)10(2)7-17-14/h4-7,18H,8H2,1-3H3
InChIKeyHGDRQPYPOHHHBR-UHFFFAOYSA-N
XLogP4.18
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.18
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

2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-fluoroaniline
CID 107528234
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185591
2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103479048
3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185767
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103185752
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
2-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-methylaniline
CID 107634838
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
CID 103185912
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]ethanamine
CID 106046325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline (CID 103185493) is 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline is Cc1ccc(NCc2ncc(C)c([N+](=O)[O-])c2C)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline?
The InChIKey is HGDRQPYPOHHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-9-4-5-13(12(16)6-9)18-8-14-11(3)15(19(20)21)10(2)7-17-14/h4-7,18H,8H2,1-3H3.
What are the key properties of 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline?
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline has a molecular weight of 305.77 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline is sourced from PubChem (CID 103185493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).