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

C23H30ClNO2 — CID 54802030

IUPACN-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline
SMILESCc1cc(Cl)ccc1OCCNc1ccc(OCCC2CCCCC2)cc1
InChIInChI=1S/C23H30ClNO2/c1-18-17-20(24)7-12-23(18)27-16-14-25-21-8-10-22(11-9-21)26-15-13-19-5-3-2-4-6-19/h7-12,17,19,25H,2-6,13-16H2,1H3
InChIKeyPINUACZNOHLGJP-UHFFFAOYSA-N
MW387.95 g/mol
LogP6.49
Rot. Bonds9

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

N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline (PubChem CID 54802030) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline
PubChem CID54802030
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline
SMILESCc1cc(Cl)ccc1OCCNc1ccc(OCCC2CCCCC2)cc1
InChIInChI=1S/C23H30ClNO2/c1-18-17-20(24)7-12-23(18)27-16-14-25-21-8-10-22(11-9-21)26-15-13-19-5-3-2-4-6-19/h7-12,17,19,25H,2-6,13-16H2,1H3
InChIKeyPINUACZNOHLGJP-UHFFFAOYSA-N
XLogP6.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222
1,4-dichloro-2-(2-cyclohexylethoxy)benzene
CID 114193047
N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
CID 46736339
4-(2-cyclohexylethoxy)-3-methylaniline
CID 26189992
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
2-(4-bromo-2-methylphenoxy)-N-[4-(2-cyclohexylethoxy)phenyl]acetamide
CID 17137684
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802200
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylcyclohexan-1-amine
CID 63506584
N-(2-cyclohexylethyl)-4-hexoxyaniline
CID 83961487
1-(2-cyclopentylethoxy)-4,5-difluoro-2-methylbenzene
CID 114276820
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
4-(2-cyclohexylethoxy)-N-[(4-fluorophenyl)methyl]aniline
CID 54801973

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline (CID 54802030) is N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline is Cc1cc(Cl)ccc1OCCNc1ccc(OCCC2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline?
The InChIKey is PINUACZNOHLGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2/c1-18-17-20(24)7-12-23(18)27-16-14-25-21-8-10-22(11-9-21)26-15-13-19-5-3-2-4-6-19/h7-12,17,19,25H,2-6,13-16H2,1H3.
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline?
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline has a molecular weight of 387.95 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline is sourced from PubChem (CID 54802030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).