2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine

C12H18N2O2 — CID 115131703

IUPAC2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
SMILESCc1cc2c(cc1NC(C)(C)CN)OCO2
InChIInChI=1S/C12H18N2O2/c1-8-4-10-11(16-7-15-10)5-9(8)14-12(2,3)6-13/h4-5,14H,6-7,13H2,1-3H3
InChIKeyCIEDNWBXRQJBBV-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.87
Rot. Bonds3

About 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine

2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine (PubChem CID 115131703) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
PubChem CID115131703
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
SMILESCc1cc2c(cc1NC(C)(C)CN)OCO2
InChIInChI=1S/C12H18N2O2/c1-8-4-10-11(16-7-15-10)5-9(8)14-12(2,3)6-13/h4-5,14H,6-7,13H2,1-3H3
InChIKeyCIEDNWBXRQJBBV-UHFFFAOYSA-N
XLogP1.87
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 115134462
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 116925179
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
The IUPAC name of 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine (CID 115131703) is 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine.
What is the SMILES notation for 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
The canonical SMILES for 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine is Cc1cc2c(cc1NC(C)(C)CN)OCO2.
What is the InChIKey of 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
The InChIKey is CIEDNWBXRQJBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-4-10-11(16-7-15-10)5-9(8)14-12(2,3)6-13/h4-5,14H,6-7,13H2,1-3H3.
What are the key properties of 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine?
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine has a molecular weight of 222.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine is sourced from PubChem (CID 115131703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).