2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile

C17H21N3 — CID 90113567

IUPAC2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile
SMILESC#CCN(CC#N)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3/c1-2-11-20(14-10-18)17-8-12-19(13-9-17)15-16-6-4-3-5-7-16/h1,3-7,17H,8-9,11-15H2
InChIKeyCHFBVDIBACKOTJ-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.11
Rot. Bonds5

About 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile

2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile (PubChem CID 90113567) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile
PubChem CID90113567
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile
SMILESC#CCN(CC#N)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21N3/c1-2-11-20(14-10-18)17-8-12-19(13-9-17)15-16-6-4-3-5-7-16/h1,3-7,17H,8-9,11-15H2
InChIKeyCHFBVDIBACKOTJ-UHFFFAOYSA-N
XLogP2.11
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
1-benzyl-N,N-dibutylpiperidin-4-amine
CID 102272076
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
1-benzylazepane
CID 10954328
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
(1-benzyl-4-cyclopropylpiperidin-4-yl)methanamine
CID 21036983
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile (CID 90113567) is 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile is C#CCN(CC#N)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile?
The InChIKey is CHFBVDIBACKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-11-20(14-10-18)17-8-12-19(13-9-17)15-16-6-4-3-5-7-16/h1,3-7,17H,8-9,11-15H2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile?
2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile has a molecular weight of 267.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile is sourced from PubChem (CID 90113567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).