(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine

C11H15ClN2 — CID 81429262

IUPAC(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine
SMILESClC/C=C/CNCCc1cccnc1
InChIInChI=1S/C11H15ClN2/c12-6-1-2-7-13-9-5-11-4-3-8-14-10-11/h1-4,8,10,13H,5-7,9H2/b2-1+
InChIKeyKTKUSHZFWXHYBR-OWOJBTEDSA-N
MW210.71 g/mol
LogP2.01
Rot. Bonds6

About (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine

(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine (PubChem CID 81429262) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine
PubChem CID81429262
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine
SMILESClC/C=C/CNCCc1cccnc1
InChIInChI=1S/C11H15ClN2/c12-6-1-2-7-13-9-5-11-4-3-8-14-10-11/h1-4,8,10,13H,5-7,9H2/b2-1+
InChIKeyKTKUSHZFWXHYBR-OWOJBTEDSA-N
XLogP2.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
2-(4-fluorophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 55168633
(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine
CID 81429531
5-bromo-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 63873791
4,6-dichloro-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508229
4-[(2-pyridin-3-ylethylamino)methyl]aniline
CID 115212558
4-chloro-N-(pyridin-3-ylmethyl)butan-1-amine
CID 106844346
2-(4-methoxyphenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 63264861
3-methyl-N-(2-pyridin-3-ylethyl)but-3-en-1-amine
CID 114472077
N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
3-chloro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 60914274
2-pyridin-3-yl-N-(quinoxalin-2-ylmethyl)ethanamine
CID 60914777

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine (CID 81429262) is (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine is ClC/C=C/CNCCc1cccnc1.
What is the InChIKey of (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine?
The InChIKey is KTKUSHZFWXHYBR-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H15ClN2/c12-6-1-2-7-13-9-5-11-4-3-8-14-10-11/h1-4,8,10,13H,5-7,9H2/b2-1+.
What are the key properties of (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine has a molecular weight of 210.71 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(2-pyridin-3-ylethyl)but-2-en-1-amine is sourced from PubChem (CID 81429262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).