N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine

C14H21BrN4O2 — CID 104508300

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2(CN)CCCCC2C)c1Br
InChIInChI=1S/C14H21BrN4O2/c1-9-5-3-4-6-14(9,8-16)18-13-12(15)10(2)11(7-17-13)19(20)21/h7,9H,3-6,8,16H2,1-2H3,(H,17,18)
InChIKeyOFNSTMCGVHYDSD-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.38
Rot. Bonds4

About N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine

N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine (PubChem CID 104508300) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
PubChem CID104508300
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2(CN)CCCCC2C)c1Br
InChIInChI=1S/C14H21BrN4O2/c1-9-5-3-4-6-14(9,8-16)18-13-12(15)10(2)11(7-17-13)19(20)21/h7,9H,3-6,8,16H2,1-2H3,(H,17,18)
InChIKeyOFNSTMCGVHYDSD-UHFFFAOYSA-N
XLogP3.38
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(aminomethyl)-2-methylcyclohexyl]-3-nitropyridin-2-amine
CID 115308946
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 115309003
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methyl-3-nitropyridin-2-amine
CID 115309017
[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 104507954
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
CID 106749960
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594244
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
CID 104508055
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine (CID 104508300) is N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC2(CN)CCCCC2C)c1Br.
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
The InChIKey is OFNSTMCGVHYDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-9-5-3-4-6-14(9,8-16)18-13-12(15)10(2)11(7-17-13)19(20)21/h7,9H,3-6,8,16H2,1-2H3,(H,17,18).
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine has a molecular weight of 357.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104508300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).