N-(2-chloroethyl)-4-ethoxy-3-methylaniline

C11H16ClNO — CID 115214594

IUPACN-(2-chloroethyl)-4-ethoxy-3-methylaniline
SMILESCCOc1ccc(NCCCl)cc1C
InChIInChI=1S/C11H16ClNO/c1-3-14-11-5-4-10(8-9(11)2)13-7-6-12/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyMNMNJXCQWBSFCK-UHFFFAOYSA-N
MW213.71 g/mol
LogP3.04
Rot. Bonds5

About N-(2-chloroethyl)-4-ethoxy-3-methylaniline

N-(2-chloroethyl)-4-ethoxy-3-methylaniline (PubChem CID 115214594) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-ethoxy-3-methylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-ethoxy-3-methylaniline
PubChem CID115214594
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC NameN-(2-chloroethyl)-4-ethoxy-3-methylaniline
SMILESCCOc1ccc(NCCCl)cc1C
InChIInChI=1S/C11H16ClNO/c1-3-14-11-5-4-10(8-9(11)2)13-7-6-12/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyMNMNJXCQWBSFCK-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-chloroethyl)-4-ethoxy-3-methylaniline 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

N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N'-(4-ethoxy-3-methylphenyl)-N-methylethane-1,2-diamine
CID 115195723
4-ethoxy-N-ethyl-3-methylaniline
CID 82490653
N-(2-chloroethyl)-2-(4-ethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115215303
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
N-(4-ethoxy-3-methylphenyl)-2,2-dimethylbutane-1,4-diamine
CID 115204209
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
N-(4-ethoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202314
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
N-[(3-aminophenyl)methyl]-4-ethoxy-3-methylaniline
CID 115211777

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-ethoxy-3-methylaniline?
The IUPAC name of N-(2-chloroethyl)-4-ethoxy-3-methylaniline (CID 115214594) is N-(2-chloroethyl)-4-ethoxy-3-methylaniline.
What is the SMILES notation for N-(2-chloroethyl)-4-ethoxy-3-methylaniline?
The canonical SMILES for N-(2-chloroethyl)-4-ethoxy-3-methylaniline is CCOc1ccc(NCCCl)cc1C.
What is the InChIKey of N-(2-chloroethyl)-4-ethoxy-3-methylaniline?
The InChIKey is MNMNJXCQWBSFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-3-14-11-5-4-10(8-9(11)2)13-7-6-12/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-ethoxy-3-methylaniline?
N-(2-chloroethyl)-4-ethoxy-3-methylaniline has a molecular weight of 213.71 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-ethoxy-3-methylaniline is sourced from PubChem (CID 115214594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).