(E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine

C11H15ClN2 — CID 114699496

IUPAC(E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine
SMILESCc1cnccc1CNC/C=C/CCl
InChIInChI=1S/C11H15ClN2/c1-10-8-14-7-4-11(10)9-13-6-3-2-5-12/h2-4,7-8,13H,5-6,9H2,1H3/b3-2+
InChIKeyMQIIJNCATLEQSG-NSCUHMNNSA-N
MW210.71 g/mol
LogP2.27
Rot. Bonds5

About (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine

(E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine (PubChem CID 114699496) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine
PubChem CID114699496
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name(E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine
SMILESCc1cnccc1CNC/C=C/CCl
InChIInChI=1S/C11H15ClN2/c1-10-8-14-7-4-11(10)9-13-6-3-2-5-12/h2-4,7-8,13H,5-6,9H2,1H3/b3-2+
InChIKeyMQIIJNCATLEQSG-NSCUHMNNSA-N
XLogP2.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.27
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'}

Analyze (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine with MolForge

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698965
ethane;N-methyl-1-(3-methyl-4-pyridinyl)methanamine
CID 144800365
N-[(3-methyl-4-pyridinyl)methyl]-2-propoxyethanamine
CID 106452631
N-[(3-methyl-4-pyridinyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 114698730
1-(3,4-difluorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114698678
1-(1-ethylpyrrol-3-yl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114698750
2-methoxy-N-[(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 114699579
2-ethoxy-N-[(3-methyl-4-pyridinyl)methyl]ethanamine
CID 114699562
2,4-dichloro-6-[[(3-methyl-4-pyridinyl)methylamino]methyl]phenol
CID 114698958
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699523
N,N-dimethyl-2-[(3-methyl-4-pyridinyl)methylamino]acetamide
CID 114699849
1-(3-methyl-4-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 114699720

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine (CID 114699496) is (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine is Cc1cnccc1CNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine?
The InChIKey is MQIIJNCATLEQSG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-10-8-14-7-4-11(10)9-13-6-3-2-5-12/h2-4,7-8,13H,5-6,9H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine has a molecular weight of 210.71 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]but-2-en-1-amine is sourced from PubChem (CID 114699496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).