3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline

C15H22ClNO — CID 64731369

IUPAC3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline
SMILESCC1CC(C)CC(OCc2c(N)cccc2Cl)C1
InChIInChI=1S/C15H22ClNO/c1-10-6-11(2)8-12(7-10)18-9-13-14(16)4-3-5-15(13)17/h3-5,10-12H,6-9,17H2,1-2H3
InChIKeyHUDLWQQEGZXLPQ-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.26
Rot. Bonds3

About 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline

3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline (PubChem CID 64731369) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline
PubChem CID64731369
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline
SMILESCC1CC(C)CC(OCc2c(N)cccc2Cl)C1
InChIInChI=1S/C15H22ClNO/c1-10-6-11(2)8-12(7-10)18-9-13-14(16)4-3-5-15(13)17/h3-5,10-12H,6-9,17H2,1-2H3
InChIKeyHUDLWQQEGZXLPQ-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline?
The IUPAC name of 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline (CID 64731369) is 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline.
What is the SMILES notation for 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline?
The canonical SMILES for 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline is CC1CC(C)CC(OCc2c(N)cccc2Cl)C1.
What is the InChIKey of 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline?
The InChIKey is HUDLWQQEGZXLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-10-6-11(2)8-12(7-10)18-9-13-14(16)4-3-5-15(13)17/h3-5,10-12H,6-9,17H2,1-2H3.
What are the key properties of 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline?
3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline has a molecular weight of 267.80 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,5-dimethylcyclohexyl)oxymethyl]aniline is sourced from PubChem (CID 64731369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).