2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile

C16H23N3 — CID 43722185

IUPAC2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile
SMILESCC(C)N1CCC(Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C16H23N3/c1-13(2)19-11-8-16(9-12-19)18-15-5-3-14(4-6-15)7-10-17/h3-6,13,16,18H,7-9,11-12H2,1-2H3
InChIKeyLSIUHVYOBHWTOB-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.04
Rot. Bonds4

About 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile

2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile (PubChem CID 43722185) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile
PubChem CID43722185
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile
SMILESCC(C)N1CCC(Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C16H23N3/c1-13(2)19-11-8-16(9-12-19)18-15-5-3-14(4-6-15)7-10-17/h3-6,13,16,18H,7-9,11-12H2,1-2H3
InChIKeyLSIUHVYOBHWTOB-UHFFFAOYSA-N
XLogP3.04
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile (CID 43722185) is 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile is CC(C)N1CCC(Nc2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is LSIUHVYOBHWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-13(2)19-11-8-16(9-12-19)18-15-5-3-14(4-6-15)7-10-17/h3-6,13,16,18H,7-9,11-12H2,1-2H3.
What are the key properties of 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 43722185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).