4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline

C14H20ClNO — CID 79582982

IUPAC4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline
SMILESCC1CCCC(OCc2cc(Cl)ccc2N)C1
InChIInChI=1S/C14H20ClNO/c1-10-3-2-4-13(7-10)17-9-11-8-12(15)5-6-14(11)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3
InChIKeyTXFVJUPEMQPUIE-UHFFFAOYSA-N
MW253.77 g/mol
LogP4.02
Rot. Bonds3

About 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline

4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline (PubChem CID 79582982) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline
PubChem CID79582982
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline
SMILESCC1CCCC(OCc2cc(Cl)ccc2N)C1
InChIInChI=1S/C14H20ClNO/c1-10-3-2-4-13(7-10)17-9-11-8-12(15)5-6-14(11)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3
InChIKeyTXFVJUPEMQPUIE-UHFFFAOYSA-N
XLogP4.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(3-methylcyclohexyl)oxymethyl]aniline
CID 64768691
[5-[(3-methylcyclohexyl)oxymethyl]furan-2-yl]methanamine
CID 62455722
4-bromo-2-fluoro-1-[(3-methylcyclohexyl)oxymethyl]benzene
CID 63458710
N-[[4-fluoro-3-[(3-methylcyclohexyl)oxymethyl]phenyl]methyl]ethanamine
CID 107457113
4-chloro-2-[[cyclopentyl(methyl)amino]methyl]aniline
CID 79583179
4-fluoro-2-[(4-methylcyclohexyl)oxymethyl]aniline
CID 43443885
N-ethyl-2-[2-[(3-methylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 115464650
4-chloro-2-[(2,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582479
4-chloro-2-[[cyclohexyl(methyl)amino]methyl]aniline
CID 79583096
5-[(3-methylcyclohexyl)oxymethyl]furan-2-carbohydrazide
CID 55213213
2-(2,5-dichlorophenyl)-1-(3-methylcyclohexyl)ethanamine
CID 65321480
[3-[(3-methylcyclohexyl)oxymethyl]quinolin-2-yl]hydrazine
CID 62245639

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline?
The IUPAC name of 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline (CID 79582982) is 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline?
The canonical SMILES for 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline is CC1CCCC(OCc2cc(Cl)ccc2N)C1.
What is the InChIKey of 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline?
The InChIKey is TXFVJUPEMQPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-3-2-4-13(7-10)17-9-11-8-12(15)5-6-14(11)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3.
What are the key properties of 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline?
4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline has a molecular weight of 253.77 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methylcyclohexyl)oxymethyl]aniline is sourced from PubChem (CID 79582982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).