2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine

C13H18ClNO2 — CID 60689859

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18ClNO2/c1-10(14)9-15-7-6-11-4-5-12(16-2)13(8-11)17-3/h4-5,8,15H,1,6-7,9H2,2-3H3
InChIKeyVUYUSWFRBVRNKP-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.59
Rot. Bonds7

About 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine (PubChem CID 60689859) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
PubChem CID60689859
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18ClNO2/c1-10(14)9-15-7-6-11-4-5-12(16-2)13(8-11)17-3/h4-5,8,15H,1,6-7,9H2,2-3H3
InChIKeyVUYUSWFRBVRNKP-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596
1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol
CID 151046701
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methoxyphenyl)ethanone
CID 70619100
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 28569763
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,5-dimethylphenyl)acetamide
CID 109002699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine (CID 60689859) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine is C=C(Cl)CNCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is VUYUSWFRBVRNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(14)9-15-7-6-11-4-5-12(16-2)13(8-11)17-3/h4-5,8,15H,1,6-7,9H2,2-3H3.
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine?
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 255.74 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 60689859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).