2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine

C17H27N3 — CID 43767984

IUPAC2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
SMILESc1cc(N2CCCC2)ccc1CNCCN1CCCC1
InChIInChI=1S/C17H27N3/c1-2-11-19(10-1)14-9-18-15-16-5-7-17(8-6-16)20-12-3-4-13-20/h5-8,18H,1-4,9-15H2
InChIKeyIXKBOUUROHEGBR-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.47
Rot. Bonds6

About 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine

2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine (PubChem CID 43767984) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
PubChem CID43767984
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
SMILESc1cc(N2CCCC2)ccc1CNCCN1CCCC1
InChIInChI=1S/C17H27N3/c1-2-11-19(10-1)14-9-18-15-16-5-7-17(8-6-16)20-12-3-4-13-20/h5-8,18H,1-4,9-15H2
InChIKeyIXKBOUUROHEGBR-UHFFFAOYSA-N
XLogP2.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
2-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378279
2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 115632651
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
3,3,3-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 63226462
2-methylsulfanyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 63001311
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
The IUPAC name of 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine (CID 43767984) is 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
The canonical SMILES for 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine is c1cc(N2CCCC2)ccc1CNCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
The InChIKey is IXKBOUUROHEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-2-11-19(10-1)14-9-18-15-16-5-7-17(8-6-16)20-12-3-4-13-20/h5-8,18H,1-4,9-15H2.
What are the key properties of 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine?
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 43767984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).