2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile

C15H29N3 — CID 83996107

IUPAC2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile
SMILESCCCC1CC(NCCC(C)C)CN(CC#N)C1
InChIInChI=1S/C15H29N3/c1-4-5-14-10-15(17-8-6-13(2)3)12-18(11-14)9-7-16/h13-15,17H,4-6,8-12H2,1-3H3
InChIKeyRYIKGYPSNILXOA-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.64
Rot. Bonds7

About 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile

2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile (PubChem CID 83996107) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile
PubChem CID83996107
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile
SMILESCCCC1CC(NCCC(C)C)CN(CC#N)C1
InChIInChI=1S/C15H29N3/c1-4-5-14-10-15(17-8-6-13(2)3)12-18(11-14)9-7-16/h13-15,17H,4-6,8-12H2,1-3H3
InChIKeyRYIKGYPSNILXOA-UHFFFAOYSA-N
XLogP2.64
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
CID 83996109
3-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]propanoic acid
CID 83996060
1-cyclopentyl-N-(3-methylbutyl)-5-propylpiperidin-3-amine
CID 83995902
1-(cyclopropylmethyl)-5-ethyl-N-(3-methylbutyl)piperidin-3-amine
CID 83995985
methyl 3-[1-ethyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995572
1-(cyclobutylmethyl)-5-ethyl-N-(3-methylbutyl)piperidin-3-amine
CID 83996036
1-(cyclopentylmethyl)-5-ethyl-N-(3-methylbutyl)piperidin-3-amine
CID 83996048
2-[3-(2-hydroxyethyl)-5-(3-methylbutylamino)piperidin-1-yl]acetic acid
CID 83996082
3-[1-(cyclopropylmethyl)-5-(3-methylbutylamino)piperidin-3-yl]propan-1-ol
CID 83995997
2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
CID 83993358
2-[1-butan-2-yl-5-(3-methylbutylamino)piperidin-3-yl]ethanol
CID 83995891
N-[1-(cyanomethyl)-5-(2-hydroxybutyl)piperidin-3-yl]-2-methylpropanamide
CID 112542931

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile (CID 83996107) is 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile is CCCC1CC(NCCC(C)C)CN(CC#N)C1.
What is the InChIKey of 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile?
The InChIKey is RYIKGYPSNILXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-4-5-14-10-15(17-8-6-13(2)3)12-18(11-14)9-7-16/h13-15,17H,4-6,8-12H2,1-3H3.
What are the key properties of 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile?
2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile has a molecular weight of 251.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutylamino)-5-propylpiperidin-1-yl]acetonitrile is sourced from PubChem (CID 83996107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).