3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine

C14H18ClNO2 — CID 67814076

IUPAC3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
SMILESCOc1ccc(CCN(C)CC#CCl)cc1OC
InChIInChI=1S/C14H18ClNO2/c1-16(9-4-8-15)10-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,11H,7,9-10H2,1-3H3
InChIKeyCXXIJEWGZNPZHY-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.38
Rot. Bonds6

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

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine (PubChem CID 67814076) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
PubChem CID67814076
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
SMILESCOc1ccc(CCN(C)CC#CCl)cc1OC
InChIInChI=1S/C14H18ClNO2/c1-16(9-4-8-15)10-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,11H,7,9-10H2,1-3H3
InChIKeyCXXIJEWGZNPZHY-UHFFFAOYSA-N
XLogP2.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376281
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 146368826
4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]aniline
CID 10447541
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine;hydrochloride
CID 3029793
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
2-(3,4-dimethoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 23935467

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine (CID 67814076) is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine is COc1ccc(CCN(C)CC#CCl)cc1OC.
What is the InChIKey of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine?
The InChIKey is CXXIJEWGZNPZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16(9-4-8-15)10-7-12-5-6-13(17-2)14(11-12)18-3/h5-6,11H,7,9-10H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine?
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine has a molecular weight of 267.76 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 67814076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).