3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine

C14H22N2O2 — CID 115134462

IUPAC3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
SMILESCc1cc2c(cc1NC(C)(C)CCN)OCCO2
InChIInChI=1S/C14H22N2O2/c1-10-8-12-13(18-7-6-17-12)9-11(10)16-14(2,3)4-5-15/h8-9,16H,4-7,15H2,1-3H3
InChIKeyRZQUMPFPWVDZQB-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.31
Rot. Bonds4

About 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine

3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine (PubChem CID 115134462) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
PubChem CID115134462
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
SMILESCc1cc2c(cc1NC(C)(C)CCN)OCCO2
InChIInChI=1S/C14H22N2O2/c1-10-8-12-13(18-7-6-17-12)9-11(10)16-14(2,3)4-5-15/h8-9,16H,4-7,15H2,1-3H3
InChIKeyRZQUMPFPWVDZQB-UHFFFAOYSA-N
XLogP2.31
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.31
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

2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335
6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 113471586
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134478
3-N-(4,5-dimethoxy-2-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134461
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 116855601
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine?
The IUPAC name of 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine (CID 115134462) is 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine.
What is the SMILES notation for 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine?
The canonical SMILES for 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine is Cc1cc2c(cc1NC(C)(C)CCN)OCCO2.
What is the InChIKey of 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine?
The InChIKey is RZQUMPFPWVDZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-8-12-13(18-7-6-17-12)9-11(10)16-14(2,3)4-5-15/h8-9,16H,4-7,15H2,1-3H3.
What are the key properties of 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine?
3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine is sourced from PubChem (CID 115134462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).