3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline

C16H18ClNO — CID 54797567

IUPAC3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
SMILESCc1ccc(NCCOc2ccccc2C)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-12-7-8-14(11-15(12)17)18-9-10-19-16-6-4-3-5-13(16)2/h3-8,11,18H,9-10H2,1-2H3
InChIKeyUQQJUMNKPCZRRH-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline

3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline (PubChem CID 54797567) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
PubChem CID54797567
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
SMILESCc1ccc(NCCOc2ccccc2C)cc1Cl
InChIInChI=1S/C16H18ClNO/c1-12-7-8-14(11-15(12)17)18-9-10-19-16-6-4-3-5-13(16)2/h3-8,11,18H,9-10H2,1-2H3
InChIKeyUQQJUMNKPCZRRH-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
CID 54797632
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350
N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
CID 54796846
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729
3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline
CID 54797627
N'-(3-chloro-4-methylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54807166
3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55195520
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707
4-fluoro-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095998
N-[2-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline (CID 54797567) is 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline is Cc1ccc(NCCOc2ccccc2C)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
The InChIKey is UQQJUMNKPCZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12-7-8-14(11-15(12)17)18-9-10-19-16-6-4-3-5-13(16)2/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline?
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline is sourced from PubChem (CID 54797567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).