5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline

C17H20ClNO — CID 82095969

IUPAC5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
SMILESCc1cccc(OCCCNc2cc(Cl)ccc2C)c1
InChIInChI=1S/C17H20ClNO/c1-13-5-3-6-16(11-13)20-10-4-9-19-17-12-15(18)8-7-14(17)2/h3,5-8,11-12,19H,4,9-10H2,1-2H3
InChIKeyAPQSOMYIIKTUPZ-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.84
Rot. Bonds6

About 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline

5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline (PubChem CID 82095969) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
PubChem CID82095969
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
SMILESCc1cccc(OCCCNc2cc(Cl)ccc2C)c1
InChIInChI=1S/C17H20ClNO/c1-13-5-3-6-16(11-13)20-10-4-9-19-17-12-15(18)8-7-14(17)2/h3,5-8,11-12,19H,4,9-10H2,1-2H3
InChIKeyAPQSOMYIIKTUPZ-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline 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

2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
N-[2-(3-chlorophenoxy)ethyl]-2-methylaniline
CID 62572300
2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095882
2,3-dimethyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82095907
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849
1-(4-chloro-2-methylphenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969960
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808319
2-(5-chloro-2-methoxyanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31525310

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline (CID 82095969) is 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline is Cc1cccc(OCCCNc2cc(Cl)ccc2C)c1.
What is the InChIKey of 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline?
The InChIKey is APQSOMYIIKTUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13-5-3-6-16(11-13)20-10-4-9-19-17-12-15(18)8-7-14(17)2/h3,5-8,11-12,19H,4,9-10H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline?
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline is sourced from PubChem (CID 82095969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).