5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine

C16H28N2O — CID 83142729

IUPAC5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC(C)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O/c1-6-7-19-15-9-13(17)8-14(10-15)18-11-12(2)16(3,4)5/h8-10,12,18H,6-7,11,17H2,1-5H3
InChIKeyUVHMRPHVVPBEFT-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.15
Rot. Bonds6

About 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine

5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine (PubChem CID 83142729) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
PubChem CID83142729
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCC(C)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O/c1-6-7-19-15-9-13(17)8-14(10-15)18-11-12(2)16(3,4)5/h8-10,12,18H,6-7,11,17H2,1-5H3
InChIKeyUVHMRPHVVPBEFT-UHFFFAOYSA-N
XLogP4.15
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.15
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

1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
3-N-(2-propan-2-yloxyethyl)-5-propoxybenzene-1,3-diamine
CID 104758765
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
5-propoxy-3-N-(3,3,3-trifluoropropyl)benzene-1,3-diamine
CID 80734994
3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine
CID 80726917
3-N-(2-ethoxy-2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 114940615
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
5-(3-amino-5-propoxyanilino)pentan-2-ol
CID 106119873
3-N-(3-methoxypropyl)-5-propoxybenzene-1,3-diamine
CID 80721832
3-(3-amino-5-propoxyanilino)-2,2-dimethylpropanamide
CID 106275272
3-N-[(3-methylcyclopentyl)methyl]-5-propoxybenzene-1,3-diamine
CID 107411332

Frequently Asked Questions

What is the IUPAC name of 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The IUPAC name of 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine (CID 83142729) is 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine.
What is the SMILES notation for 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The canonical SMILES for 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine is CCCOc1cc(N)cc(NCC(C)C(C)(C)C)c1.
What is the InChIKey of 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
The InChIKey is UVHMRPHVVPBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-6-7-19-15-9-13(17)8-14(10-15)18-11-12(2)16(3,4)5/h8-10,12,18H,6-7,11,17H2,1-5H3.
What are the key properties of 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine?
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine is sourced from PubChem (CID 83142729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).