3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine

C12H21N3 — CID 115119487

IUPAC3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCCc1ccc(N(C)CC(N)CN)cc1
InChIInChI=1S/C12H21N3/c1-3-10-4-6-12(7-5-10)15(2)9-11(14)8-13/h4-7,11H,3,8-9,13-14H2,1-2H3
InChIKeyKPKIUVFEHIYEFR-UHFFFAOYSA-N
MW207.32 g/mol
LogP0.97
Rot. Bonds5

About 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine

3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119487) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine
PubChem CID115119487
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine
SMILESCCc1ccc(N(C)CC(N)CN)cc1
InChIInChI=1S/C12H21N3/c1-3-10-4-6-12(7-5-10)15(2)9-11(14)8-13/h4-7,11H,3,8-9,13-14H2,1-2H3
InChIKeyKPKIUVFEHIYEFR-UHFFFAOYSA-N
XLogP0.97
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylphenyl)propane-1,2-diamine
CID 151041648
1-cyclopentyl-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 113448192
N'-(4-ethylphenyl)-N',2-dimethyl-1-phenylpropane-1,3-diamine
CID 62619815
1-bromo-3-(4-ethyl-N-methylanilino)propan-2-ol
CID 112561541
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-4-ethyl-N-methylaniline
CID 105347417
(4-ethyl-N-methylanilino)methanethiol
CID 115227706
2-ethoxy-N'-(4-ethylphenyl)-N'-methylbutane-1,4-diamine
CID 63070653
N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline
CID 65012587
N'-(4-ethylphenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 62258743
N'-(4-ethylphenyl)-N'-methylheptane-1,7-diamine
CID 62002474
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
4-(2-aminoethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 63782370

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine (CID 115119487) is 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine is CCc1ccc(N(C)CC(N)CN)cc1.
What is the InChIKey of 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine?
The InChIKey is KPKIUVFEHIYEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-3-10-4-6-12(7-5-10)15(2)9-11(14)8-13/h4-7,11H,3,8-9,13-14H2,1-2H3.
What are the key properties of 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine?
3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine has a molecular weight of 207.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylphenyl)-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).