4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine

C17H27ClN2O — CID 166558335

IUPAC4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine
SMILESCCc1cc(NCCOCC2CCCCC2)c(N)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-2-14-10-17(16(19)11-15(14)18)20-8-9-21-12-13-6-4-3-5-7-13/h10-11,13,20H,2-9,12,19H2,1H3
InChIKeyRHPRRCDKTOXYBJ-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.49
Rot. Bonds7

About 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine

4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine (PubChem CID 166558335) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine
PubChem CID166558335
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine
SMILESCCc1cc(NCCOCC2CCCCC2)c(N)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-2-14-10-17(16(19)11-15(14)18)20-8-9-21-12-13-6-4-3-5-7-13/h10-11,13,20H,2-9,12,19H2,1H3
InChIKeyRHPRRCDKTOXYBJ-UHFFFAOYSA-N
XLogP4.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine (CID 166558335) is 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine is CCc1cc(NCCOCC2CCCCC2)c(N)cc1Cl.
What is the InChIKey of 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine?
The InChIKey is RHPRRCDKTOXYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-2-14-10-17(16(19)11-15(14)18)20-8-9-21-12-13-6-4-3-5-7-13/h10-11,13,20H,2-9,12,19H2,1H3.
What are the key properties of 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine?
4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine has a molecular weight of 310.87 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine is sourced from PubChem (CID 166558335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).