N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine

C14H18N2O — CID 1238937

IUPACN-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine
SMILESCC(CC1=NC(C)(C)Cc2ccccc21)=NO
InChIInChI=1S/C14H18N2O/c1-10(16-17)8-13-12-7-5-4-6-11(12)9-14(2,3)15-13/h4-7,17H,8-9H2,1-3H3
InChIKeyRCCJRICOIOITRZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.05
Rot. Bonds2

About N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine

N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine (PubChem CID 1238937) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine
PubChem CID1238937
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine
SMILESCC(CC1=NC(C)(C)Cc2ccccc21)=NO
InChIInChI=1S/C14H18N2O/c1-10(16-17)8-13-12-7-5-4-6-11(12)9-14(2,3)15-13/h4-7,17H,8-9H2,1-3H3
InChIKeyRCCJRICOIOITRZ-UHFFFAOYSA-N
XLogP3.05
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine?
The IUPAC name of N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine (CID 1238937) is N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine is CC(CC1=NC(C)(C)Cc2ccccc21)=NO.
What is the InChIKey of N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine?
The InChIKey is RCCJRICOIOITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(16-17)8-13-12-7-5-4-6-11(12)9-14(2,3)15-13/h4-7,17H,8-9H2,1-3H3.
What are the key properties of N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine?
N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine has a molecular weight of 230.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 1238937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).