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

C14H13BrClN3O2 — CID 103185767

IUPAC3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(CNc2ccc(Cl)c(Br)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-8-6-18-13(9(2)14(8)19(20)21)7-17-10-3-4-12(16)11(15)5-10/h3-6,17H,7H2,1-2H3
InChIKeyZHGGNXLGGHFQST-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.63
Rot. Bonds4

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

3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline (PubChem CID 103185767) has the molecular formula C14H13BrClN3O2 and a molecular weight of 370.63 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
PubChem CID103185767
Molecular FormulaC14H13BrClN3O2
Molecular Weight370.63 g/mol
Exact Mass368.99
IUPAC Name3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(CNc2ccc(Cl)c(Br)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-8-6-18-13(9(2)14(8)19(20)21)7-17-10-3-4-12(16)11(15)5-10/h3-6,17H,7H2,1-2H3
InChIKeyZHGGNXLGGHFQST-UHFFFAOYSA-N
XLogP4.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.63
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]-4-methylaniline
CID 103185493
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-fluoroaniline
CID 107528234
2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103479048
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185591
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103185752
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
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
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]ethanamine
CID 106046325
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline (CID 103185767) is 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline is Cc1cnc(CNc2ccc(Cl)c(Br)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is ZHGGNXLGGHFQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2/c1-8-6-18-13(9(2)14(8)19(20)21)7-17-10-3-4-12(16)11(15)5-10/h3-6,17H,7H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 370.63 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 103185767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).