3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine

C18H17N3O2 — CID 153370231

IUPAC3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine
SMILESCc1ncc2ccccc2c1NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O2/c1-13-18(17-5-3-2-4-15(17)12-20-13)19-11-10-14-6-8-16(9-7-14)21(22)23/h2-9,12,19H,10-11H2,1H3
InChIKeyMADHSKNTSKSXHO-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.11
Rot. Bonds5

About 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine

3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine (PubChem CID 153370231) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine
PubChem CID153370231
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine
SMILESCc1ncc2ccccc2c1NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O2/c1-13-18(17-5-3-2-4-15(17)12-20-13)19-11-10-14-6-8-16(9-7-14)21(22)23/h2-9,12,19H,10-11H2,1H3
InChIKeyMADHSKNTSKSXHO-UHFFFAOYSA-N
XLogP4.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.11
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-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
4-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 62958039
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[(4-nitrophenyl)methyl]quinazolin-2-amine
CID 114788894
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
2-chloro-N-[2-(4-nitrophenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 150535612
2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519934
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
5-methyl-N-[4-(4-nitrophenyl)butyl]pyrimidin-2-amine
CID 133418155
N-[2-(4-nitrophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65277207

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine?
The IUPAC name of 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine (CID 153370231) is 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine.
What is the SMILES notation for 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine?
The canonical SMILES for 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine is Cc1ncc2ccccc2c1NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine?
The InChIKey is MADHSKNTSKSXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-18(17-5-3-2-4-15(17)12-20-13)19-11-10-14-6-8-16(9-7-14)21(22)23/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine?
3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine has a molecular weight of 307.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-nitrophenyl)ethyl]isoquinolin-4-amine is sourced from PubChem (CID 153370231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).