1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine

C9H16N4 — CID 91203027

IUPAC1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine
SMILESCc1c(N)cccc1NC(N)CN
InChIInChI=1S/C9H16N4/c1-6-7(11)3-2-4-8(6)13-9(12)5-10/h2-4,9,13H,5,10-12H2,1H3
InChIKeyZEFMYWIZNNAUJD-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.23
Rot. Bonds3

About 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine

1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine (PubChem CID 91203027) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine.

Molecular Properties

Compound Name1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine
PubChem CID91203027
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine
SMILESCc1c(N)cccc1NC(N)CN
InChIInChI=1S/C9H16N4/c1-6-7(11)3-2-4-8(6)13-9(12)5-10/h2-4,9,13H,5,10-12H2,1H3
InChIKeyZEFMYWIZNNAUJD-UHFFFAOYSA-N
XLogP0.23
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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3-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 55147569
4-(3-amino-2-methylanilino)butan-2-ol
CID 64928447
3-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylbenzene-1,3-diamine
CID 55145854
2-methyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-diamine
CID 55146226
(3-amino-2-methylphenyl)urea
CID 16770559
3-N-(2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077293
2-methyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 63078164
1-(3-amino-2-methylanilino)-2,4-dimethylpentan-2-ol
CID 66180708
N-(3-amino-2-methylphenyl)-2-[butan-2-yl(methyl)amino]propanamide
CID 43272512
2-methyl-3-N-(2-methylidenebutyl)benzene-1,3-diamine
CID 126987109

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine?
The IUPAC name of 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine (CID 91203027) is 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine.
What is the SMILES notation for 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine?
The canonical SMILES for 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine is Cc1c(N)cccc1NC(N)CN.
What is the InChIKey of 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine?
The InChIKey is ZEFMYWIZNNAUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-6-7(11)3-2-4-8(6)13-9(12)5-10/h2-4,9,13H,5,10-12H2,1H3.
What are the key properties of 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine?
1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine has a molecular weight of 180.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-amino-2-methylphenyl)ethane-1,1,2-triamine is sourced from PubChem (CID 91203027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).