2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide

C13H18ClNO2 — CID 39357859

IUPAC2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1cccc(OC)c1)C(=O)CCl
InChIInChI=1S/C13H18ClNO2/c1-3-7-15(13(16)9-14)10-11-5-4-6-12(8-11)17-2/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyZHMPHJNJOHMSOX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.67
Rot. Bonds6

About 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide

2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide (PubChem CID 39357859) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
PubChem CID39357859
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1cccc(OC)c1)C(=O)CCl
InChIInChI=1S/C13H18ClNO2/c1-3-7-15(13(16)9-14)10-11-5-4-6-12(8-11)17-2/h4-6,8H,3,7,9-10H2,1-2H3
InChIKeyZHMPHJNJOHMSOX-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
2-chloro-N-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl]-N-(2-oxoethyl)acetamide
CID 142076084
N-(2-chloroethyl)-N-ethyl-2-(3-methoxyphenyl)acetamide
CID 63395047
2-(4-butoxyphenoxy)-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 21119889
N-benzyl-2-(3-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 55331004
2,4-dihydroxy-N-[(3-methoxyphenyl)methyl]-5-propan-2-yl-N-propylbenzamide
CID 143655127
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
2-(4-butoxyphenoxy)-N-[2-(diethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 21119882
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648313
N-heptan-4-yl-N-[(3-methoxyphenyl)methyl]butanamide
CID 71106716
3-methoxy-N,N-dipropylbenzamide
CID 669439
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide?
The IUPAC name of 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide (CID 39357859) is 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide?
The canonical SMILES for 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide is CCCN(Cc1cccc(OC)c1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide?
The InChIKey is ZHMPHJNJOHMSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-7-15(13(16)9-14)10-11-5-4-6-12(8-11)17-2/h4-6,8H,3,7,9-10H2,1-2H3.
What are the key properties of 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide?
2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide has a molecular weight of 255.75 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide is sourced from PubChem (CID 39357859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).