3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine

C17H31N3O — CID 80726917

IUPAC3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H31N3O/c1-6-9-21-17-11-15(18)10-16(12-17)19-7-8-20(13(2)3)14(4)5/h10-14,19H,6-9,18H2,1-5H3
InChIKeyKSPCBNDKTLIFIH-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.59
Rot. Bonds9

About 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine

3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine (PubChem CID 80726917) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine
PubChem CID80726917
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H31N3O/c1-6-9-21-17-11-15(18)10-16(12-17)19-7-8-20(13(2)3)14(4)5/h10-14,19H,6-9,18H2,1-5H3
InChIKeyKSPCBNDKTLIFIH-UHFFFAOYSA-N
XLogP3.59
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-propan-2-yloxyethyl)-5-propoxybenzene-1,3-diamine
CID 104758765
5-(3-amino-5-propoxyanilino)pentan-2-ol
CID 106119873
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729
1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564
5-propoxy-3-N-(3,3,3-trifluoropropyl)benzene-1,3-diamine
CID 80734994
3-N-(3-methoxypropyl)-5-propoxybenzene-1,3-diamine
CID 80721832
3-N-(3-methylbutan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80723697
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
5-ethoxy-3-N-[2-[ethyl(methyl)amino]ethyl]benzene-1,3-diamine
CID 80734963
3-N-(1-methylsulfonylpropan-2-yl)-5-propoxybenzene-1,3-diamine
CID 80736100
5-propoxy-3-N-(2-pyrazol-1-ylethyl)benzene-1,3-diamine
CID 80734248
3-N-(2-ethoxy-2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 114940615

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine (CID 80726917) is 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCCN(C(C)C)C(C)C)c1.
What is the InChIKey of 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is KSPCBNDKTLIFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-6-9-21-17-11-15(18)10-16(12-17)19-7-8-20(13(2)3)14(4)5/h10-14,19H,6-9,18H2,1-5H3.
What are the key properties of 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine?
3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 293.46 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[di(propan-2-yl)amino]ethyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80726917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).