2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine

C14H22N2O2 — CID 115203252

IUPAC2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
SMILESCc1cc2c(cc1CNCCC(C)CN)OCO2
InChIInChI=1S/C14H22N2O2/c1-10(7-15)3-4-16-8-12-6-14-13(5-11(12)2)17-9-18-14/h5-6,10,16H,3-4,7-9,15H2,1-2H3
InChIKeySEMCTUKFBJLXPG-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.80
Rot. Bonds6

About 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine

2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine (PubChem CID 115203252) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound Name2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
PubChem CID115203252
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
SMILESCc1cc2c(cc1CNCCC(C)CN)OCO2
InChIInChI=1S/C14H22N2O2/c1-10(7-15)3-4-16-8-12-6-14-13(5-11(12)2)17-9-18-14/h5-6,10,16H,3-4,7-9,15H2,1-2H3
InChIKeySEMCTUKFBJLXPG-UHFFFAOYSA-N
XLogP1.80
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
3-methyl-2-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]butane-1,2-diamine
CID 115138139
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115180595
4-amino-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pentanamide
CID 115156732

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine?
The IUPAC name of 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine (CID 115203252) is 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine?
The canonical SMILES for 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine is Cc1cc2c(cc1CNCCC(C)CN)OCO2.
What is the InChIKey of 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine?
The InChIKey is SEMCTUKFBJLXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(7-15)3-4-16-8-12-6-14-13(5-11(12)2)17-9-18-14/h5-6,10,16H,3-4,7-9,15H2,1-2H3.
What are the key properties of 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine?
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115203252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).