4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile

C17H23N3O — CID 62980984

IUPAC4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NC2CCN(C3CC3)C2)c1
InChIInChI=1S/C17H23N3O/c18-9-1-2-11-21-17-5-3-4-14(12-17)19-15-8-10-20(13-15)16-6-7-16/h3-5,12,15-16,19H,1-2,6-8,10-11,13H2
InChIKeyXQURYWBUNMOTPQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.02
Rot. Bonds7

About 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile

4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile (PubChem CID 62980984) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile
PubChem CID62980984
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NC2CCN(C3CC3)C2)c1
InChIInChI=1S/C17H23N3O/c18-9-1-2-11-21-17-5-3-4-14(12-17)19-15-8-10-20(13-15)16-6-7-16/h3-5,12,15-16,19H,1-2,6-8,10-11,13H2
InChIKeyXQURYWBUNMOTPQ-UHFFFAOYSA-N
XLogP3.02
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile
CID 82823571
3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 62981268
4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile
CID 80705014
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]pyrrolidin-3-amine
CID 62982691
4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
CID 62065096
2-chloro-4-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 55153801
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
1-cyclopropyl-N-(3-pyrazol-1-ylphenyl)pyrrolidin-3-amine
CID 62981651
4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
N-cyclopropyl-3-(2-methoxyethoxy)aniline
CID 103439187
N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 55878588

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile (CID 62980984) is 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile is N#CCCCOc1cccc(NC2CCN(C3CC3)C2)c1.
What is the InChIKey of 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile?
The InChIKey is XQURYWBUNMOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-9-1-2-11-21-17-5-3-4-14(12-17)19-15-8-10-20(13-15)16-6-7-16/h3-5,12,15-16,19H,1-2,6-8,10-11,13H2.
What are the key properties of 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile?
4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile has a molecular weight of 285.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile is sourced from PubChem (CID 62980984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).