3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine

C14H20BrN3O2 — CID 104508055

IUPAC3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCCCCC2C)c1Br
InChIInChI=1S/C14H20BrN3O2/c1-9-6-4-3-5-7-11(9)17-14-13(15)10(2)12(8-16-14)18(19)20/h8-9,11H,3-7H2,1-2H3,(H,16,17)
InChIKeyDMLUOMQSCMRPID-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.44
Rot. Bonds3

About 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine

3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine (PubChem CID 104508055) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
PubChem CID104508055
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCCCCC2C)c1Br
InChIInChI=1S/C14H20BrN3O2/c1-9-6-4-3-5-7-11(9)17-14-13(15)10(2)12(8-16-14)18(19)20/h8-9,11H,3-7H2,1-2H3,(H,16,17)
InChIKeyDMLUOMQSCMRPID-UHFFFAOYSA-N
XLogP4.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.44
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-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508020
3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104576505
3-bromo-N-(2-methylcyclohexyl)-5-nitropyridin-2-amine
CID 79534514
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630234
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
CID 104576469
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508300
6-[(2-methylcyclopentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471641
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
CID 104508124
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
CID 11938982
[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 104507954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine (CID 104508055) is 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC2CCCCCC2C)c1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine?
The InChIKey is DMLUOMQSCMRPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-9-6-4-3-5-7-11(9)17-14-13(15)10(2)12(8-16-14)18(19)20/h8-9,11H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine?
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine has a molecular weight of 342.24 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 104508055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).