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

C14H13BrClN3O2 — CID 103479048

IUPAC2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(CNc2cccc(Cl)c2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-8-6-17-12(9(2)14(8)19(20)21)7-18-11-5-3-4-10(16)13(11)15/h3-6,18H,7H2,1-2H3
InChIKeyHOUNFADRBCWGAC-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.63
Rot. Bonds4

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

2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline (PubChem CID 103479048) has the molecular formula C14H13BrClN3O2 and a molecular weight of 370.63 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
PubChem CID103479048
Molecular FormulaC14H13BrClN3O2
Molecular Weight370.63 g/mol
Exact Mass368.99
IUPAC Name2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(CNc2cccc(Cl)c2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-8-6-17-12(9(2)14(8)19(20)21)7-18-11-5-3-4-10(16)13(11)15/h3-6,18H,7H2,1-2H3
InChIKeyHOUNFADRBCWGAC-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

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]-4-methylaniline
CID 103185493
3-bromo-4-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline
CID 103185767
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
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-fluoro-5-methylaniline
CID 103185752
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 103481875
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline (CID 103479048) is 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline is Cc1cnc(CNc2cccc(Cl)c2Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is HOUNFADRBCWGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2/c1-8-6-17-12(9(2)14(8)19(20)21)7-18-11-5-3-4-10(16)13(11)15/h3-6,18H,7H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline?
2-bromo-3-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 2-bromo-3-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 103479048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).