N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine

C16H22N2O — CID 82748838

IUPACN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C16H22N2O/c1-13-16(9-11-19-13)18(2)12-15-7-5-14(6-8-15)4-3-10-17/h5-8,13,16H,9-12,17H2,1-2H3
InChIKeyBNJUIANZHGBOES-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.61
Rot. Bonds3

About N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine (PubChem CID 82748838) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine
PubChem CID82748838
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C16H22N2O/c1-13-16(9-11-19-13)18(2)12-15-7-5-14(6-8-15)4-3-10-17/h5-8,13,16H,9-12,17H2,1-2H3
InChIKeyBNJUIANZHGBOES-UHFFFAOYSA-N
XLogP1.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine (CID 82748838) is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine is CC1OCCC1N(C)Cc1ccc(C#CCN)cc1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine?
The InChIKey is BNJUIANZHGBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-16(9-11-19-13)18(2)12-15-7-5-14(6-8-15)4-3-10-17/h5-8,13,16H,9-12,17H2,1-2H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine?
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine has a molecular weight of 258.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethyloxolan-3-amine is sourced from PubChem (CID 82748838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).