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

C15H29N3 — CID 83996109

IUPAC2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
SMILESCC(C)CCNC1CC(C(C)C)CN(CC#N)C1
InChIInChI=1S/C15H29N3/c1-12(2)5-7-17-15-9-14(13(3)4)10-18(11-15)8-6-16/h12-15,17H,5,7-11H2,1-4H3
InChIKeyGZNBZEWHVQRVQB-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.49
Rot. Bonds6

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

2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile (PubChem CID 83996109) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
PubChem CID83996109
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
SMILESCC(C)CCNC1CC(C(C)C)CN(CC#N)C1
InChIInChI=1S/C15H29N3/c1-12(2)5-7-17-15-9-14(13(3)4)10-18(11-15)8-6-16/h12-15,17H,5,7-11H2,1-4H3
InChIKeyGZNBZEWHVQRVQB-UHFFFAOYSA-N
XLogP2.49
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.49
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-(1,4-Dimethylpiperazin-2-yl)-3-methylpentan-1-amine
CID 3052885
1-(4-Methylpiperidin-1-yl)propan-2-amine
CID 12700153
3-Isobutyl-1-methylpiperazine
CID 64833232
1-(4-Methylcyclohexyl)piperazine
CID 796165
2-(3-Methylpiperidin-1-yl)propan-1-amine
CID 16641456
1-(3-Methylpiperidin-1-yl)propan-2-amine
CID 16783223
1-(3,5-Dimethylpiperidin-1-yl)propan-2-amine
CID 16794632
rac-((2R,4S)-4-methylpiperidin-2-yl)methanamine
CID 124575153
N,1-dimethyl-3-(propan-2-yl)piperidin-4-amine
CID 146050352
(4-Methylcyclohexyl)[2-(1-piperidinyl)ethyl]amine
CID 3525972
(2S,5S)-2,5-Diisobutylpiperazine
CID 15129307
4-Amino-tetramethylpiperidine
CID 18424017

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile (CID 83996109) is 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile is CC(C)CCNC1CC(C(C)C)CN(CC#N)C1.
What is the InChIKey of 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile?
The InChIKey is GZNBZEWHVQRVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-12(2)5-7-17-15-9-14(13(3)4)10-18(11-15)8-6-16/h12-15,17H,5,7-11H2,1-4H3.
What are the key properties of 2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile?
2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile has a molecular weight of 251.42 g/mol, XLogP of 2.49, 6 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-propan-2-ylpiperidin-1-yl]acetonitrile is sourced from PubChem (CID 83996109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).