3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine

C17H30N2O — CID 80738961

IUPAC3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
SMILESCCCCN(c1cc(N)cc(OCCC)c1)C(C)CC
InChIInChI=1S/C17H30N2O/c1-5-8-9-19(14(4)7-3)16-11-15(18)12-17(13-16)20-10-6-2/h11-14H,5-10,18H2,1-4H3
InChIKeyNCAIMNUHZMYJRO-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.46
Rot. Bonds9

About 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine

3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine (PubChem CID 80738961) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
PubChem CID80738961
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
SMILESCCCCN(c1cc(N)cc(OCCC)c1)C(C)CC
InChIInChI=1S/C17H30N2O/c1-5-8-9-19(14(4)7-3)16-11-15(18)12-17(13-16)20-10-6-2/h11-14H,5-10,18H2,1-4H3
InChIKeyNCAIMNUHZMYJRO-UHFFFAOYSA-N
XLogP4.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80730638
3-N-ethyl-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80722610
2-(3-amino-N-butyl-5-propoxyanilino)acetamide
CID 80739849
3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80739495
3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80739720
3-N,3-N-dibutyl-5-ethoxybenzene-1,3-diamine
CID 80722097
3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 102991192
2-(3-amino-N-ethyl-5-propoxyanilino)ethanol
CID 80731305
3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine
CID 80739267
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
2-[3-amino-5-propoxy-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478314
3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 80735443

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine (CID 80738961) is 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine is CCCCN(c1cc(N)cc(OCCC)c1)C(C)CC.
What is the InChIKey of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?
The InChIKey is NCAIMNUHZMYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-8-9-19(14(4)7-3)16-11-15(18)12-17(13-16)20-10-6-2/h11-14H,5-10,18H2,1-4H3.
What are the key properties of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?
3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80738961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).