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

C14H13Br2N3O2 — CID 103185591

IUPAC2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(CNc2ccc(Br)cc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13Br2N3O2/c1-8-6-17-13(9(2)14(8)19(20)21)7-18-12-4-3-10(15)5-11(12)16/h3-6,18H,7H2,1-2H3
InChIKeyDZHILMPFTZCGJK-UHFFFAOYSA-N
MW415.09 g/mol
LogP4.74
Rot. Bonds4

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

2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline (PubChem CID 103185591) has the molecular formula C14H13Br2N3O2 and a molecular weight of 415.09 g/mol. Its IUPAC name is 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
PubChem CID103185591
Molecular FormulaC14H13Br2N3O2
Molecular Weight415.09 g/mol
Exact Mass412.94
IUPAC Name2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(CNc2ccc(Br)cc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13Br2N3O2/c1-8-6-17-13(9(2)14(8)19(20)21)7-18-12-4-3-10(15)5-11(12)16/h3-6,18H,7H2,1-2H3
InChIKeyDZHILMPFTZCGJK-UHFFFAOYSA-N
XLogP4.74
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.09
LogP ≤ 54.74
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
3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185767
2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103479048
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-fluoroaniline
CID 107528234
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103185752
2-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184386
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
CID 103182088

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline (CID 103185591) is 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline is Cc1cnc(CNc2ccc(Br)cc2Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is DZHILMPFTZCGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O2/c1-8-6-17-13(9(2)14(8)19(20)21)7-18-12-4-3-10(15)5-11(12)16/h3-6,18H,7H2,1-2H3.
What are the key properties of 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 415.09 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 103185591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).