N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline

C16H25NO — CID 114342570

IUPACN-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
SMILESCC1(C)CCC(OCCNc2ccccc2)CC1
InChIInChI=1S/C16H25NO/c1-16(2)10-8-15(9-11-16)18-13-12-17-14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3
InChIKeyMQWHFUBVFLEFLJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.08
Rot. Bonds5

About N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline

N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline (PubChem CID 114342570) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
PubChem CID114342570
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
SMILESCC1(C)CCC(OCCNc2ccccc2)CC1
InChIInChI=1S/C16H25NO/c1-16(2)10-8-15(9-11-16)18-13-12-17-14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3
InChIKeyMQWHFUBVFLEFLJ-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
The IUPAC name of N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline (CID 114342570) is N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline is CC1(C)CCC(OCCNc2ccccc2)CC1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
The InChIKey is MQWHFUBVFLEFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2)10-8-15(9-11-16)18-13-12-17-14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3.
What are the key properties of N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline?
N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline has a molecular weight of 247.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline is sourced from PubChem (CID 114342570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).