3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile

C16H23N3 — CID 62648370

IUPAC3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H23N3/c1-2-15(9-10-17)18-13-14-5-7-16(8-6-14)19-11-3-4-12-19/h5-8,15,18H,2-4,9,11-13H2,1H3
InChIKeySMNYHFDCJHSMOX-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.07
Rot. Bonds6

About 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile

3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile (PubChem CID 62648370) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile
PubChem CID62648370
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H23N3/c1-2-15(9-10-17)18-13-14-5-7-16(8-6-14)19-11-3-4-12-19/h5-8,15,18H,2-4,9,11-13H2,1H3
InChIKeySMNYHFDCJHSMOX-UHFFFAOYSA-N
XLogP3.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.07
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'}

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Related Compounds

3-[(4-morpholin-4-ylphenyl)methylamino]pentanenitrile
CID 62645694
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
3-(4-morpholin-4-ylanilino)pentanenitrile
CID 63179847
3-[(1-ethylpyrrol-3-yl)methylamino]pentanenitrile
CID 66416364
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
3-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]butan-1-ol
CID 79254755
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43281242
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]propan-2-amine
CID 63624296
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile (CID 62648370) is 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile?
The InChIKey is SMNYHFDCJHSMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-15(9-10-17)18-13-14-5-7-16(8-6-14)19-11-3-4-12-19/h5-8,15,18H,2-4,9,11-13H2,1H3.
What are the key properties of 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile?
3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile has a molecular weight of 257.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrrolidin-1-ylphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62648370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).