N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine

C17H28N2O — CID 65379732

IUPACN-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine
SMILESCCOc1ccc(C(CN)NC2CCCCCC2)cc1
InChIInChI=1S/C17H28N2O/c1-2-20-16-11-9-14(10-12-16)17(13-18)19-15-7-5-3-4-6-8-15/h9-12,15,17,19H,2-8,13,18H2,1H3
InChIKeyJJTFHALFRVSXTI-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.40
Rot. Bonds6

About N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine

N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine (PubChem CID 65379732) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine
PubChem CID65379732
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine
SMILESCCOc1ccc(C(CN)NC2CCCCCC2)cc1
InChIInChI=1S/C17H28N2O/c1-2-20-16-11-9-14(10-12-16)17(13-18)19-15-7-5-3-4-6-8-15/h9-12,15,17,19H,2-8,13,18H2,1H3
InChIKeyJJTFHALFRVSXTI-UHFFFAOYSA-N
XLogP3.40
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine (CID 65379732) is N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine is CCOc1ccc(C(CN)NC2CCCCCC2)cc1.
What is the InChIKey of N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine?
The InChIKey is JJTFHALFRVSXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-20-16-11-9-14(10-12-16)17(13-18)19-15-7-5-3-4-6-8-15/h9-12,15,17,19H,2-8,13,18H2,1H3.
What are the key properties of N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine?
N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine has a molecular weight of 276.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(4-ethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 65379732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).