N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine

C11H16N2 — CID 81404679

IUPACN-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine
SMILESC=CCCN[C@@H](C)c1cccnc1
InChIInChI=1S/C11H16N2/c1-3-4-8-13-10(2)11-6-5-7-12-9-11/h3,5-7,9-10,13H,1,4,8H2,2H3/t10-/m0/s1
InChIKeyFFCVLQZVTAXJIG-JTQLQIEISA-N
MW176.26 g/mol
LogP2.31
Rot. Bonds5

About N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine

N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine (PubChem CID 81404679) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine
PubChem CID81404679
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine
SMILESC=CCCN[C@@H](C)c1cccnc1
InChIInChI=1S/C11H16N2/c1-3-4-8-13-10(2)11-6-5-7-12-9-11/h3,5-7,9-10,13H,1,4,8H2,2H3/t10-/m0/s1
InChIKeyFFCVLQZVTAXJIG-JTQLQIEISA-N
XLogP2.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-pyridin-3-ylethyl)pent-3-en-1-amine
CID 115890113
N-[(1R)-1-pyridin-3-ylethyl]hex-5-en-2-amine
CID 104583908
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
CID 81361218
N-[(1R)-1-pyridin-3-ylethyl]heptan-1-amine
CID 81407138
N-[(1S)-1-pyridin-3-ylethyl]nonan-1-amine
CID 81404154
(2S)-1-[[(1S)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 93082162
N-(1-pyridin-3-ylethyl)prop-2-yn-1-amine
CID 43176996
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
(1S)-N-(2-ethoxyethyl)-1-pyridin-3-ylethanamine
CID 81404326
6-(1-pyridin-3-ylethylamino)hexan-1-ol
CID 115906807
3-methoxy-N-[(1S)-1-pyridin-3-ylethyl]propan-1-amine
CID 28673557

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine?
The IUPAC name of N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine (CID 81404679) is N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine.
What is the SMILES notation for N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine?
The canonical SMILES for N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine is C=CCCN[C@@H](C)c1cccnc1.
What is the InChIKey of N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine?
The InChIKey is FFCVLQZVTAXJIG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-8-13-10(2)11-6-5-7-12-9-11/h3,5-7,9-10,13H,1,4,8H2,2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine?
N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine has a molecular weight of 176.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine is sourced from PubChem (CID 81404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).