4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine

C12H21N3O — CID 106751223

IUPAC4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine
SMILESCC(C)COCCNc1ccc(N)c(N)c1
InChIInChI=1S/C12H21N3O/c1-9(2)8-16-6-5-15-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8,13-14H2,1-2H3
InChIKeyVNJCUTNAJCOLOU-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.94
Rot. Bonds6

About 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine

4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine (PubChem CID 106751223) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine
PubChem CID106751223
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine
SMILESCC(C)COCCNc1ccc(N)c(N)c1
InChIInChI=1S/C12H21N3O/c1-9(2)8-16-6-5-15-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8,13-14H2,1-2H3
InChIKeyVNJCUTNAJCOLOU-UHFFFAOYSA-N
XLogP1.94
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-phenoxyethyl)benzene-1,2,4-triamine
CID 106750634
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
4-N-(2-but-3-enoxyethyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 106394354
3,4,5-trimethoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451208
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
4-N-(2,3-dimethylbutyl)benzene-1,2,4-triamine
CID 106750890
4-N-(3-phenylbutyl)benzene-1,2,4-triamine
CID 106750765
4-N-[2-[butan-2-yl(methyl)amino]ethyl]benzene-1,2,4-triamine
CID 114133203
4-N-(3-fluoropropyl)benzene-1,2,4-triamine
CID 126976135
1-N-(2-methoxyethyl)-4-methylbenzene-1,3-diamine
CID 62911609
4-N-(2-ethoxyethyl)-2-propylbenzene-1,4-diamine
CID 57203096
2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
CID 106452025

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine (CID 106751223) is 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine is CC(C)COCCNc1ccc(N)c(N)c1.
What is the InChIKey of 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine?
The InChIKey is VNJCUTNAJCOLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)8-16-6-5-15-10-3-4-11(13)12(14)7-10/h3-4,7,9,15H,5-6,8,13-14H2,1-2H3.
What are the key properties of 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine?
4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine has a molecular weight of 223.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-methylpropoxy)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 106751223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).