3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride

C13H19ClN2 — CID 16681830

IUPAC3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride
SMILESCC(CCc1ccccc1)NCCC#N.Cl
InChIInChI=1S/C13H18N2.ClH/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13;/h2-4,6-7,12,15H,5,8-9,11H2,1H3;1H
InChIKeyDILJALPBHQRPMD-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.93
Rot. Bonds6

About 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride

3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride (PubChem CID 16681830) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride
PubChem CID16681830
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride
SMILESCC(CCc1ccccc1)NCCC#N.Cl
InChIInChI=1S/C13H18N2.ClH/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13;/h2-4,6-7,12,15H,5,8-9,11H2,1H3;1H
InChIKeyDILJALPBHQRPMD-UHFFFAOYSA-N
XLogP2.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride?
The IUPAC name of 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride (CID 16681830) is 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride.
What is the SMILES notation for 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride?
The canonical SMILES for 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride is CC(CCc1ccccc1)NCCC#N.Cl.
What is the InChIKey of 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride?
The InChIKey is DILJALPBHQRPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.ClH/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13;/h2-4,6-7,12,15H,5,8-9,11H2,1H3;1H.
What are the key properties of 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride?
3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride has a molecular weight of 238.76 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbutan-2-ylamino)propanenitrile;hydrochloride is sourced from PubChem (CID 16681830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).