N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine

C13H16N2O — CID 117308278

IUPACN-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine
SMILESCC(C)c1cncc2cc(CNO)ccc12
InChIInChI=1S/C13H16N2O/c1-9(2)13-8-14-7-11-5-10(6-15-16)3-4-12(11)13/h3-5,7-9,15-16H,6H2,1-2H3
InChIKeyCVVOZTQRSSYKBE-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.84
Rot. Bonds3

About N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine

N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine (PubChem CID 117308278) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine
PubChem CID117308278
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine
SMILESCC(C)c1cncc2cc(CNO)ccc12
InChIInChI=1S/C13H16N2O/c1-9(2)13-8-14-7-11-5-10(6-15-16)3-4-12(11)13/h3-5,7-9,15-16H,6H2,1-2H3
InChIKeyCVVOZTQRSSYKBE-UHFFFAOYSA-N
XLogP2.84
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine?
The IUPAC name of N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine (CID 117308278) is N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine is CC(C)c1cncc2cc(CNO)ccc12.
What is the InChIKey of N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine?
The InChIKey is CVVOZTQRSSYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)13-8-14-7-11-5-10(6-15-16)3-4-12(11)13/h3-5,7-9,15-16H,6H2,1-2H3.
What are the key properties of N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine?
N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine has a molecular weight of 216.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylisoquinolin-7-yl)methyl]hydroxylamine is sourced from PubChem (CID 117308278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).