N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

C17H28N2O — CID 60957364

IUPACN-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCCCOc1cccc(CNCCCN2CCCC2)c1
InChIInChI=1S/C17H28N2O/c1-2-13-20-17-8-5-7-16(14-17)15-18-9-6-12-19-10-3-4-11-19/h5,7-8,14,18H,2-4,6,9-13,15H2,1H3
InChIKeyXIIGSIKWDHIREB-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds9

About N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 60957364) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID60957364
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCCCOc1cccc(CNCCCN2CCCC2)c1
InChIInChI=1S/C17H28N2O/c1-2-13-20-17-8-5-7-16(14-17)15-18-9-6-12-19-10-3-4-11-19/h5,7-8,14,18H,2-4,6,9-13,15H2,1H3
InChIKeyXIIGSIKWDHIREB-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 60956669
2-(4-methylpiperidin-1-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60957544
2-methyl-N-[[3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 63055726
N-[[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62439724
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
2-methyl-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 62438277
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-propoxyphenyl)methyl]methanamine
CID 29241340
N-[(3-cyclopropylphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 79979264
N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
CID 113374110

Frequently Asked Questions

What is the IUPAC name of N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 60957364) is N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is CCCOc1cccc(CNCCCN2CCCC2)c1.
What is the InChIKey of N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is XIIGSIKWDHIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-13-20-17-8-5-7-16(14-17)15-18-9-6-12-19-10-3-4-11-19/h5,7-8,14,18H,2-4,6,9-13,15H2,1H3.
What are the key properties of N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 60957364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).