2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine

C12H16ClNO — CID 103066340

IUPAC2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H16ClNO/c1-9(7-14-3)8-15-11-4-5-12(13)10(2)6-11/h4-6,14H,1,7-8H2,2-3H3
InChIKeyACOXHPJIBBOYQG-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.80
Rot. Bonds5

About 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine

2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine (PubChem CID 103066340) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
PubChem CID103066340
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
SMILESC=C(CNC)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C12H16ClNO/c1-9(7-14-3)8-15-11-4-5-12(13)10(2)6-11/h4-6,14H,1,7-8H2,2-3H3
InChIKeyACOXHPJIBBOYQG-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-methyl-4-(2-methylidenepent-4-enoxy)benzene
CID 11673009
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-[(6-bromonaphthalen-2-yl)oxymethyl]-N-methylprop-2-en-1-amine
CID 103066721
2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103067070
2-[(3,4-dimethylphenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103066619
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
2-[(5-chloro-3-pyridinyl)oxymethyl]-N-methylprop-2-en-1-amine
CID 103067305
2-(4-chloro-3-methylphenoxy)-N'-hydroxyethanimidamide
CID 43176403
2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066911
N-[4-[2-(methylaminomethyl)prop-2-enoxy]phenyl]acetamide
CID 103074266
2-(4-chloro-3-methylphenoxy)ethanimidamide
CID 43185947
3-[2-(methylaminomethyl)prop-2-enoxy]benzonitrile
CID 103066368

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine (CID 103066340) is 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine is C=C(CNC)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine?
The InChIKey is ACOXHPJIBBOYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(7-14-3)8-15-11-4-5-12(13)10(2)6-11/h4-6,14H,1,7-8H2,2-3H3.
What are the key properties of 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine?
2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine has a molecular weight of 225.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 103066340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).