3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine

C11H17N3 — CID 130631034

IUPAC3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NC1CN(C)C1
InChIInChI=1S/C11H17N3/c1-8-4-3-5-10(12)11(8)13-9-6-14(2)7-9/h3-5,9,13H,6-7,12H2,1-2H3
InChIKeyLATIBXAXVDZOQI-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.30
Rot. Bonds2

About 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine

3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine (PubChem CID 130631034) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine
PubChem CID130631034
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NC1CN(C)C1
InChIInChI=1S/C11H17N3/c1-8-4-3-5-10(12)11(8)13-9-6-14(2)7-9/h3-5,9,13H,6-7,12H2,1-2H3
InChIKeyLATIBXAXVDZOQI-UHFFFAOYSA-N
XLogP1.30
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine (CID 130631034) is 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine is Cc1cccc(N)c1NC1CN(C)C1.
What is the InChIKey of 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine?
The InChIKey is LATIBXAXVDZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-8-4-3-5-10(12)11(8)13-9-6-14(2)7-9/h3-5,9,13H,6-7,12H2,1-2H3.
What are the key properties of 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine?
3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine has a molecular weight of 191.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(1-methylazetidin-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 130631034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).