3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline

C17H26ClNO — CID 107427851

IUPAC3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline
SMILESCOc1ccc(NC2CCCC(CC(C)C)C2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-12(2)9-13-5-4-6-14(10-13)19-15-7-8-17(20-3)16(18)11-15/h7-8,11-14,19H,4-6,9-10H2,1-3H3
InChIKeyTZBSTBLIMFFZMD-UHFFFAOYSA-N
MW295.85 g/mol
LogP5.37
Rot. Bonds5

About 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline

3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline (PubChem CID 107427851) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline
PubChem CID107427851
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline
SMILESCOc1ccc(NC2CCCC(CC(C)C)C2)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-12(2)9-13-5-4-6-14(10-13)19-15-7-8-17(20-3)16(18)11-15/h7-8,11-14,19H,4-6,9-10H2,1-3H3
InChIKeyTZBSTBLIMFFZMD-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]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

4-fluoro-3-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline
CID 107428829
2-chloro-N-[3-(2-methylpropyl)cyclohexyl]pyridin-4-amine
CID 107428685
4-[[3-(2-methylpropyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
CID 107788377
2-methyl-5-[[3-(2-methylpropyl)cyclohexyl]amino]phenol
CID 107700309
2,5-dichloro-N-[3-(2-methylpropyl)cyclohexyl]aniline
CID 107427839
6-chloro-N-[3-(2-methylpropyl)cyclohexyl]pyridin-2-amine
CID 107428686
3,5-difluoro-N-[3-(2-methylpropyl)cyclohexyl]aniline
CID 107427934
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
4-chloro-2-methyl-N-[3-(2-methylpropyl)cyclohexyl]aniline
CID 107427949
4-[[3-(2-methylpropyl)cyclohexyl]amino]benzenesulfonamide
CID 107427895
2-methyl-N-[3-(2-methylpropyl)cyclohexyl]-1,3-benzoxazol-5-amine
CID 107427997
N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine
CID 43727113

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline (CID 107427851) is 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline is COc1ccc(NC2CCCC(CC(C)C)C2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline?
The InChIKey is TZBSTBLIMFFZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-12(2)9-13-5-4-6-14(10-13)19-15-7-8-17(20-3)16(18)11-15/h7-8,11-14,19H,4-6,9-10H2,1-3H3.
What are the key properties of 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline?
3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline has a molecular weight of 295.85 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline is sourced from PubChem (CID 107427851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).