3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine

C17H25N3 — CID 114416325

IUPAC3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine
SMILESC#CC(C)NC1(CN)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H25N3/c1-3-15(2)19-17(13-18)10-7-11-20(14-17)12-16-8-5-4-6-9-16/h1,4-6,8-9,15,19H,7,10-14,18H2,2H3
InChIKeyVRQBLTOUCKRSMK-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.59
Rot. Bonds5

About 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine

3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine (PubChem CID 114416325) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine
PubChem CID114416325
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine
SMILESC#CC(C)NC1(CN)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H25N3/c1-3-15(2)19-17(13-18)10-7-11-20(14-17)12-16-8-5-4-6-9-16/h1,4-6,8-9,15,19H,7,10-14,18H2,2H3
InChIKeyVRQBLTOUCKRSMK-UHFFFAOYSA-N
XLogP1.59
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-1-benzyl-N-butan-2-yl-N-methylpiperidin-3-amine
CID 43272761
2-[[3-(aminomethyl)-1-benzylpyrrolidin-3-yl]amino]ethanol
CID 65380537
3-(aminomethyl)-1-benzyl-N-methyl-N-propylpiperidin-3-amine
CID 43271053
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
3-(2-aminoethyl)-1-benzyl-N,N-dimethylpiperidin-3-amine
CID 83693634
1-(aminomethyl)-N-but-3-yn-2-yl-4,4-dimethylcycloheptan-1-amine
CID 114415937
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
[1-benzyl-3-(2-methylpropyl)pyrrolidin-3-yl]methanamine
CID 83825251
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
5-[[3-(aminomethyl)-1-benzylpyrrolidin-3-yl]amino]pentan-1-ol
CID 107316927
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine?
The IUPAC name of 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine (CID 114416325) is 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine.
What is the SMILES notation for 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine?
The canonical SMILES for 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine is C#CC(C)NC1(CN)CCCN(Cc2ccccc2)C1.
What is the InChIKey of 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine?
The InChIKey is VRQBLTOUCKRSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-3-15(2)19-17(13-18)10-7-11-20(14-17)12-16-8-5-4-6-9-16/h1,4-6,8-9,15,19H,7,10-14,18H2,2H3.
What are the key properties of 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine?
3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine has a molecular weight of 271.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-benzyl-N-but-3-yn-2-ylpiperidin-3-amine is sourced from PubChem (CID 114416325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).