N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine

C11H14N2 — CID 81402313

IUPACN-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine
SMILESCC#CCN[C@@H](C)c1ccccn1
InChIInChI=1S/C11H14N2/c1-3-4-8-12-10(2)11-7-5-6-9-13-11/h5-7,9-10,12H,8H2,1-2H3/t10-/m0/s1
InChIKeyXWTYBYLOTIJDCH-JTQLQIEISA-N
MW174.25 g/mol
LogP1.76
Rot. Bonds3

About N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine

N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine (PubChem CID 81402313) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine
PubChem CID81402313
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine
SMILESCC#CCN[C@@H](C)c1ccccn1
InChIInChI=1S/C11H14N2/c1-3-4-8-12-10(2)11-7-5-6-9-13-11/h5-7,9-10,12H,8H2,1-2H3/t10-/m0/s1
InChIKeyXWTYBYLOTIJDCH-JTQLQIEISA-N
XLogP1.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1R)-1-pyridin-2-ylethyl]amino]acetonitrile
CID 81407753
3-phenyl-N-[(1R)-1-pyridin-2-ylethyl]prop-2-yn-1-amine
CID 81401770
(1R)-1-pyridin-2-yl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81407076
1-(1-pyridin-2-ylethylamino)propan-2-ol
CID 43499405
N-(1-pyridin-2-ylethyl)pent-4-yn-1-amine
CID 115872152
3-(1-pyridin-2-ylethylamino)propan-1-ol
CID 2772086
2-ethyl-N-[(1R)-1-pyridin-2-ylethyl]butan-1-amine
CID 28647872
N'-tert-butyl-N-[(1R)-1-pyridin-2-ylethyl]ethane-1,2-diamine
CID 107445925
3,3-dimethyl-N-[(1S)-1-pyridin-2-ylethyl]butan-1-amine
CID 81399957
N-(cyclopropylmethyl)-1-pyridin-2-ylethanamine
CID 21278980
N-[1-(5-chloro-2-pyridinyl)ethyl]but-2-yn-1-amine
CID 131086161
2-phenyl-N-(1-pyridin-2-ylethyl)prop-2-en-1-amine
CID 113288104

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine (CID 81402313) is N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine is CC#CCN[C@@H](C)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine?
The InChIKey is XWTYBYLOTIJDCH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2/c1-3-4-8-12-10(2)11-7-5-6-9-13-11/h5-7,9-10,12H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine?
N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine has a molecular weight of 174.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]but-2-yn-1-amine is sourced from PubChem (CID 81402313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).