3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine

C16H19N3O2 — CID 102714315

IUPAC3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
SMILESCc1cc2c(NC3CCCC3C)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C16H19N3O2/c1-10-4-3-5-14(10)18-15-6-7-16(19(20)21)13-9-17-11(2)8-12(13)15/h6-10,14,18H,3-5H2,1-2H3
InChIKeyFTMJWTJPRWDKBK-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.05
Rot. Bonds3

About 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine

3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine (PubChem CID 102714315) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
PubChem CID102714315
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
SMILESCc1cc2c(NC3CCCC3C)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C16H19N3O2/c1-10-4-3-5-14(10)18-15-6-7-16(19(20)21)13-9-17-11(2)8-12(13)15/h6-10,14,18H,3-5H2,1-2H3
InChIKeyFTMJWTJPRWDKBK-UHFFFAOYSA-N
XLogP4.05
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.05
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

3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
CID 102714468
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine (CID 102714315) is 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine is Cc1cc2c(NC3CCCC3C)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine?
The InChIKey is FTMJWTJPRWDKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-4-3-5-14(10)18-15-6-7-16(19(20)21)13-9-17-11(2)8-12(13)15/h6-10,14,18H,3-5H2,1-2H3.
What are the key properties of 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine?
3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine has a molecular weight of 285.35 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 102714315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).