3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline

C17H26ClNO — CID 43099443

IUPAC3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
SMILESCOc1ccc(NC2CC(C)CCC2C(C)C)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-11(2)14-7-5-12(3)9-16(14)19-13-6-8-17(20-4)15(18)10-13/h6,8,10-12,14,16,19H,5,7,9H2,1-4H3
InChIKeyMFDPZRAMAGYADO-UHFFFAOYSA-N
MW295.85 g/mol
LogP5.22
Rot. Bonds4

About 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline

3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline (PubChem CID 43099443) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
PubChem CID43099443
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
SMILESCOc1ccc(NC2CC(C)CCC2C(C)C)cc1Cl
InChIInChI=1S/C17H26ClNO/c1-11(2)14-7-5-12(3)9-16(14)19-13-6-8-17(20-4)15(18)10-13/h6,8,10-12,14,16,19H,5,7,9H2,1-4H3
InChIKeyMFDPZRAMAGYADO-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.85
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-(5-methyl-2-propan-2-ylcyclohexyl)benzene-1,4-diamine
CID 63451308
N-(3-chloro-4-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66761959
2-chloro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 43686839
3-chloro-N-(2,3-dimethylcyclohexyl)-4-methoxyaniline
CID 64774712
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43710191
2-fluoro-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 63477106
N-(3-chloro-4-methoxyphenyl)-1,2,5-trimethylpiperidin-4-amine
CID 43665336
N-(5-methyl-2-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63419352
3-chloro-4-methoxy-N-[3-(2-methylpropyl)cyclohexyl]aniline
CID 107427851
3,4-dimethoxy-N-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]benzenesulfonamide
CID 51672911
3,4-dimethoxy-N-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]benzenesulfonamide
CID 51672912
3-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)-4-methoxyaniline
CID 64761247

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline (CID 43099443) is 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline is COc1ccc(NC2CC(C)CCC2C(C)C)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
The InChIKey is MFDPZRAMAGYADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-11(2)14-7-5-12(3)9-16(14)19-13-6-8-17(20-4)15(18)10-13/h6,8,10-12,14,16,19H,5,7,9H2,1-4H3.
What are the key properties of 3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
3-chloro-4-methoxy-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline has a molecular weight of 295.85 g/mol, XLogP of 5.22, 4 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-(5-methyl-2-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 43099443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).