3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine

C14H24N2O — CID 80723697

IUPAC3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC(C)C(C)C)c1
InChIInChI=1S/C14H24N2O/c1-5-6-17-14-8-12(15)7-13(9-14)16-11(4)10(2)3/h7-11,16H,5-6,15H2,1-4H3
InChIKeyMLXMBKKQRSTIJD-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.51
Rot. Bonds6

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

3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine (PubChem CID 80723697) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
PubChem CID80723697
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NC(C)C(C)C)c1
InChIInChI=1S/C14H24N2O/c1-5-6-17-14-8-12(15)7-13(9-14)16-11(4)10(2)3/h7-11,16H,5-6,15H2,1-4H3
InChIKeyMLXMBKKQRSTIJD-UHFFFAOYSA-N
XLogP3.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.51
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-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729
3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80736100
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
2-(3-amino-5-propoxyanilino)-N-ethylpropanamide
CID 80738482
1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564
3-N-(2-propan-2-yloxyethyl)-5-propoxybenzene-1,3-diamine
CID 104758765
3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine
CID 80726917
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107571590
5-(3-amino-5-propoxyanilino)pentan-2-ol
CID 106119873
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine (CID 80723697) is 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NC(C)C(C)C)c1.
What is the InChIKey of 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine?
The InChIKey is MLXMBKKQRSTIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-5-6-17-14-8-12(15)7-13(9-14)16-11(4)10(2)3/h7-11,16H,5-6,15H2,1-4H3.
What are the key properties of 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine?
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine has a molecular weight of 236.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80723697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).