4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine

C13H18ClNO — CID 79598026

IUPAC4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCCC=Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-16-10-9-15-8-3-2-5-12-6-4-7-13(14)11-12/h2,4-7,11,15H,3,8-10H2,1H3
InChIKeyYYDWFLHCKHJVCP-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.98
Rot. Bonds7

About 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine

4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine (PubChem CID 79598026) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
PubChem CID79598026
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCCC=Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-16-10-9-15-8-3-2-5-12-6-4-7-13(14)11-12/h2,4-7,11,15H,3,8-10H2,1H3
InChIKeyYYDWFLHCKHJVCP-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598788
4-(3,5-dimethylphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79597907
4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598671
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
N-(2-methoxyethyl)-4-(5-methylthiophen-3-yl)but-3-en-1-amine
CID 79598549
N-(2-methoxyethyl)-3-(3-methoxyphenyl)prop-2-en-1-amine
CID 79340458
3-(3-chlorophenyl)prop-2-enal
CID 2763111
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906477
ethane;1-[(E)-4-methoxybut-1-enyl]-3-methylbenzene
CID 143867253
N-[2-(3-chlorophenoxy)ethyl]-3-methoxypropan-1-amine
CID 60684435
(E)-5-(3-chloro-2-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 102864136
2-(3-chlorophenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 62772834

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine (CID 79598026) is 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine is COCCNCCC=Cc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The InChIKey is YYDWFLHCKHJVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-10-9-15-8-3-2-5-12-6-4-7-13(14)11-12/h2,4-7,11,15H,3,8-10H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine is sourced from PubChem (CID 79598026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).