3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine

C14H22N2O — CID 80738401

IUPAC3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2CC2(C)C)c1
InChIInChI=1S/C14H22N2O/c1-4-5-17-12-7-10(15)6-11(8-12)16-13-9-14(13,2)3/h6-8,13,16H,4-5,9,15H2,1-3H3
InChIKeyRWQZQICSNUFDFI-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.27
Rot. Bonds5

About 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine

3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80738401) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine
PubChem CID80738401
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC2CC2(C)C)c1
InChIInChI=1S/C14H22N2O/c1-4-5-17-12-7-10(15)6-11(8-12)16-13-9-14(13,2)3/h6-8,13,16H,4-5,9,15H2,1-3H3
InChIKeyRWQZQICSNUFDFI-UHFFFAOYSA-N
XLogP3.27
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine (CID 80738401) is 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NC2CC2(C)C)c1.
What is the InChIKey of 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is RWQZQICSNUFDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-4-5-17-12-7-10(15)6-11(8-12)16-13-9-14(13,2)3/h6-8,13,16H,4-5,9,15H2,1-3H3.
What are the key properties of 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine?
3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 234.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-dimethylcyclopropyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80738401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).