3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine

C16H26N2O — CID 107397232

IUPAC3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(CC)CC2CCC2)c1
InChIInChI=1S/C16H26N2O/c1-3-8-19-16-10-14(17)9-15(11-16)18(4-2)12-13-6-5-7-13/h9-11,13H,3-8,12,17H2,1-2H3
InChIKeyXAHMFDQNLPZEQU-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.68
Rot. Bonds7

About 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine

3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine (PubChem CID 107397232) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine
PubChem CID107397232
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(CC)CC2CCC2)c1
InChIInChI=1S/C16H26N2O/c1-3-8-19-16-10-14(17)9-15(11-16)18(4-2)12-13-6-5-7-13/h9-11,13H,3-8,12,17H2,1-2H3
InChIKeyXAHMFDQNLPZEQU-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine (CID 107397232) is 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(N(CC)CC2CCC2)c1.
What is the InChIKey of 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine?
The InChIKey is XAHMFDQNLPZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-8-19-16-10-14(17)9-15(11-16)18(4-2)12-13-6-5-7-13/h9-11,13H,3-8,12,17H2,1-2H3.
What are the key properties of 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine?
3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine has a molecular weight of 262.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 107397232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).