3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline

C22H30ClNO2 — CID 54855580

IUPAC3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
SMILESCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C22H30ClNO2/c1-16-7-8-17(2)21(13-16)26-12-6-11-22(3,4)15-24-18-9-10-20(25-5)19(23)14-18/h7-10,13-14,24H,6,11-12,15H2,1-5H3
InChIKeyZTTQXTYTFMACSQ-UHFFFAOYSA-N
MW375.94 g/mol
LogP6.26
Rot. Bonds9

About 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline

3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline (PubChem CID 54855580) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
PubChem CID54855580
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
SMILESCOc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C22H30ClNO2/c1-16-7-8-17(2)21(13-16)26-12-6-11-22(3,4)15-24-18-9-10-20(25-5)19(23)14-18/h7-10,13-14,24H,6,11-12,15H2,1-5H3
InChIKeyZTTQXTYTFMACSQ-UHFFFAOYSA-N
XLogP6.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 56.26
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'}

Analyze 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline 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-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
CID 54855614
4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855583
3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 80504258
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
2-[5-(4-methoxyphenyl)-4,4-dimethylpentoxy]-1,4-dimethylbenzene
CID 178183376
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline (CID 54855580) is 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline is COc1ccc(NCC(C)(C)CCCOc2cc(C)ccc2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline?
The InChIKey is ZTTQXTYTFMACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-16-7-8-17(2)21(13-16)26-12-6-11-22(3,4)15-24-18-9-10-20(25-5)19(23)14-18/h7-10,13-14,24H,6,11-12,15H2,1-5H3.
What are the key properties of 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline?
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline has a molecular weight of 375.94 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline is sourced from PubChem (CID 54855580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).