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

C16H28N2O — CID 80739495

IUPAC3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)C(C)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O/c1-7-8-19-15-10-13(17)9-14(11-15)18(6)12(2)16(3,4)5/h9-12H,7-8,17H2,1-6H3
InChIKeyXORXRUFHZXVEPM-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.93
Rot. Bonds5

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

3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine (PubChem CID 80739495) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
PubChem CID80739495
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(C)C(C)C(C)(C)C)c1
InChIInChI=1S/C16H28N2O/c1-7-8-19-15-10-13(17)9-14(11-15)18(6)12(2)16(3,4)5/h9-12H,7-8,17H2,1-6H3
InChIKeyXORXRUFHZXVEPM-UHFFFAOYSA-N
XLogP3.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.93
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-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine
CID 80739267
3-N-ethyl-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80722610
3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
CID 80738961
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729
3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80739720
3-N-methyl-5-propoxy-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 80735443
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
4-N-(3,3-dimethylbutan-2-yl)-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677519
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
3-N-(2-methoxyphenyl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80740132

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine (CID 80739495) is 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(N(C)C(C)C(C)(C)C)c1.
What is the InChIKey of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine?
The InChIKey is XORXRUFHZXVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-7-8-19-15-10-13(17)9-14(11-15)18(6)12(2)16(3,4)5/h9-12H,7-8,17H2,1-6H3.
What are the key properties of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine?
3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine has a molecular weight of 264.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80739495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).