N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine

C15H18N4O2 — CID 106618745

IUPACN-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
SMILESCN(CC1CCCN1)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N4O2/c1-18(10-11-3-2-7-17-11)14-4-5-15(19(20)21)13-9-16-8-6-12(13)14/h4-6,8-9,11,17H,2-3,7,10H2,1H3
InChIKeyPHMHDZUXULSYEJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds4

About N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine

N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine (PubChem CID 106618745) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine.

Molecular Properties

Compound NameN-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
PubChem CID106618745
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC NameN-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
SMILESCN(CC1CCCN1)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N4O2/c1-18(10-11-3-2-7-17-11)14-4-5-15(19(20)21)13-9-16-8-6-12(13)14/h4-6,8-9,11,17H,2-3,7,10H2,1H3
InChIKeyPHMHDZUXULSYEJ-UHFFFAOYSA-N
XLogP2.33
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
CID 103142364
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine?
The IUPAC name of N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine (CID 106618745) is N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine.
What is the SMILES notation for N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine?
The canonical SMILES for N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine is CN(CC1CCCN1)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine?
The InChIKey is PHMHDZUXULSYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-18(10-11-3-2-7-17-11)14-4-5-15(19(20)21)13-9-16-8-6-12(13)14/h4-6,8-9,11,17H,2-3,7,10H2,1H3.
What are the key properties of N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine?
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine has a molecular weight of 286.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine is sourced from PubChem (CID 106618745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).