1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine

C17H30N2O — CID 107819831

IUPAC1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine
SMILESCCCCC(CC)CNc1cccc(OCCC)c1N
InChIInChI=1S/C17H30N2O/c1-4-7-9-14(6-3)13-19-15-10-8-11-16(17(15)18)20-12-5-2/h8,10-11,14,19H,4-7,9,12-13,18H2,1-3H3
InChIKeyBLLXEGPFHMRQNA-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.69
Rot. Bonds10

About 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine

1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine (PubChem CID 107819831) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine
PubChem CID107819831
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine
SMILESCCCCC(CC)CNc1cccc(OCCC)c1N
InChIInChI=1S/C17H30N2O/c1-4-7-9-14(6-3)13-19-15-10-8-11-16(17(15)18)20-12-5-2/h8,10-11,14,19H,4-7,9,12-13,18H2,1-3H3
InChIKeyBLLXEGPFHMRQNA-UHFFFAOYSA-N
XLogP4.69
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.69
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

N-(2-ethylhexyl)-2,3-difluoroaniline
CID 63490651
5-(2-amino-3-propoxyanilino)pentan-1-ol
CID 107316474
2-N-(2-ethylhexyl)-6-propoxypyridine-2,5-diamine
CID 107819858
3-bromo-N-(2-ethylhexyl)-2-methylaniline
CID 107633893
N-(2-ethylhexyl)-2-(methoxymethyl)aniline
CID 63491201
3-(2-amino-3-propoxyanilino)-2,2-dimethylpropanamide
CID 106275179
3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 107819836
N-(2-methylbutyl)-2-propoxyaniline
CID 43682211
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845644
N-(2-ethylhexyl)-6-propoxypyrimidin-4-amine
CID 107816415
1-N-(2-ethylhexyl)-4-methoxybenzene-1,2-diamine
CID 107819851
N-(2-methylpropyl)-2-propoxyaniline
CID 43682255

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine (CID 107819831) is 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine is CCCCC(CC)CNc1cccc(OCCC)c1N.
What is the InChIKey of 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine?
The InChIKey is BLLXEGPFHMRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-7-9-14(6-3)13-19-15-10-8-11-16(17(15)18)20-12-5-2/h8,10-11,14,19H,4-7,9,12-13,18H2,1-3H3.
What are the key properties of 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine?
1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine is sourced from PubChem (CID 107819831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).