3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine

C15H24N2O — CID 80739493

IUPAC3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCCOc1cc(N)cc(N(CC2CC2)C(C)C)c1
InChIInChI=1S/C15H24N2O/c1-4-18-15-8-13(16)7-14(9-15)17(11(2)3)10-12-5-6-12/h7-9,11-12H,4-6,10,16H2,1-3H3
InChIKeyMDOBPASTAQXLCC-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.29
Rot. Bonds6

About 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine

3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine (PubChem CID 80739493) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine
PubChem CID80739493
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine
SMILESCCOc1cc(N)cc(N(CC2CC2)C(C)C)c1
InChIInChI=1S/C15H24N2O/c1-4-18-15-8-13(16)7-14(9-15)17(11(2)3)10-12-5-6-12/h7-9,11-12H,4-6,10,16H2,1-3H3
InChIKeyMDOBPASTAQXLCC-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.29
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-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine (CID 80739493) is 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine is CCOc1cc(N)cc(N(CC2CC2)C(C)C)c1.
What is the InChIKey of 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine?
The InChIKey is MDOBPASTAQXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-4-18-15-8-13(16)7-14(9-15)17(11(2)3)10-12-5-6-12/h7-9,11-12H,4-6,10,16H2,1-3H3.
What are the key properties of 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine?
3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine has a molecular weight of 248.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethyl)-5-ethoxy-3-N-propan-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 80739493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).