5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine

C12H18N2O — CID 80739437

IUPAC5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NC2CC2C)c1
InChIInChI=1S/C12H18N2O/c1-3-15-11-6-9(13)5-10(7-11)14-12-4-8(12)2/h5-8,12,14H,3-4,13H2,1-2H3
InChIKeyWANQLOFTFRUGOO-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.49
Rot. Bonds4

About 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine

5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine (PubChem CID 80739437) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine
PubChem CID80739437
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NC2CC2C)c1
InChIInChI=1S/C12H18N2O/c1-3-15-11-6-9(13)5-10(7-11)14-12-4-8(12)2/h5-8,12,14H,3-4,13H2,1-2H3
InChIKeyWANQLOFTFRUGOO-UHFFFAOYSA-N
XLogP2.49
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-3-N-(2-ethylcyclohexyl)benzene-1,3-diamine
CID 80745810
5-ethoxy-3-N-(3-methoxycyclobutyl)benzene-1,3-diamine
CID 114118750
3-N-(2-methylcyclopentyl)-5-propoxybenzene-1,3-diamine
CID 80735235
3-(3,4-dimethylcyclohexyl)oxy-5-ethoxyaniline
CID 80748644
3-N-(2,2-dimethylcyclopentyl)-5-ethoxybenzene-1,3-diamine
CID 80738185
3,5-diethoxyaniline
CID 22605063
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399
5-methoxy-3-N-(2-methylcyclopentyl)benzene-1,3-diamine
CID 80735658
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine (CID 80739437) is 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine is CCOc1cc(N)cc(NC2CC2C)c1.
What is the InChIKey of 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine?
The InChIKey is WANQLOFTFRUGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-15-11-6-9(13)5-10(7-11)14-12-4-8(12)2/h5-8,12,14H,3-4,13H2,1-2H3.
What are the key properties of 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine?
5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine has a molecular weight of 206.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-N-(2-methylcyclopropyl)benzene-1,3-diamine is sourced from PubChem (CID 80739437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).