3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine

C17H30N2O — CID 80730638

IUPAC3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C17H30N2O/c1-6-7-20-17-9-15(18)8-16(10-17)19(11-13(2)3)12-14(4)5/h8-10,13-14H,6-7,11-12,18H2,1-5H3
InChIKeyALQYAMGSRSLTRJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.18
Rot. Bonds8

About 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine

3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine (PubChem CID 80730638) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
PubChem CID80730638
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C17H30N2O/c1-6-7-20-17-9-15(18)8-16(10-17)19(11-13(2)3)12-14(4)5/h8-10,13-14H,6-7,11-12,18H2,1-5H3
InChIKeyALQYAMGSRSLTRJ-UHFFFAOYSA-N
XLogP4.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.18
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-ethyl-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80722610
3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80739720
3-N,3-N-bis(2-methylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80730138
2-(3-amino-N-ethyl-5-propoxyanilino)ethanol
CID 80731305
3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80739495
2-[3-amino-5-ethoxy-N-(2-methylpropyl)anilino]acetamide
CID 80739279
3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 102991192
3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
CID 80738961
3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 107397232
2-[3-amino-5-propoxy-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478314
2-(3-amino-N-butyl-5-propoxyanilino)acetamide
CID 80739849
3-N-methyl-5-propoxy-3-N-(1-thiophen-2-ylethyl)benzene-1,3-diamine
CID 80739267

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine (CID 80730638) is 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is ALQYAMGSRSLTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-6-7-20-17-9-15(18)8-16(10-17)19(11-13(2)3)12-14(4)5/h8-10,13-14H,6-7,11-12,18H2,1-5H3.
What are the key properties of 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine?
3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(2-methylpropyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80730638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).