2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile

C15H22N4 — CID 102624158

IUPAC2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
SMILESCN1CCCC(CNc2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C15H22N4/c1-19-8-2-3-12(11-19)10-18-14-4-5-15(17)13(9-14)6-7-16/h4-5,9,12,18H,2-3,6,8,10-11,17H2,1H3
InChIKeyWDPXTPAOBRBECW-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.09
Rot. Bonds4

About 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile

2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile (PubChem CID 102624158) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
PubChem CID102624158
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
SMILESCN1CCCC(CNc2ccc(N)c(CC#N)c2)C1
InChIInChI=1S/C15H22N4/c1-19-8-2-3-12(11-19)10-18-14-4-5-15(17)13(9-14)6-7-16/h4-5,9,12,18H,2-3,6,8,10-11,17H2,1H3
InChIKeyWDPXTPAOBRBECW-UHFFFAOYSA-N
XLogP2.09
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile (CID 102624158) is 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile is CN1CCCC(CNc2ccc(N)c(CC#N)c2)C1.
What is the InChIKey of 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile?
The InChIKey is WDPXTPAOBRBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-19-8-2-3-12(11-19)10-18-14-4-5-15(17)13(9-14)6-7-16/h4-5,9,12,18H,2-3,6,8,10-11,17H2,1H3.
What are the key properties of 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile?
2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 102624158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).