3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine

C14H21NO2 — CID 116925179

IUPAC3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCc1cc2c(cc1CC(C)(C)CCN)OCO2
InChIInChI=1S/C14H21NO2/c1-10-6-12-13(17-9-16-12)7-11(10)8-14(2,3)4-5-15/h6-7H,4-5,8-9,15H2,1-3H3
InChIKeyTZICXXVMJLJDID-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.64
Rot. Bonds4

About 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine

3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 116925179) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID116925179
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCc1cc2c(cc1CC(C)(C)CCN)OCO2
InChIInChI=1S/C14H21NO2/c1-10-6-12-13(17-9-16-12)7-11(10)8-14(2,3)4-5-15/h6-7H,4-5,8-9,15H2,1-3H3
InChIKeyTZICXXVMJLJDID-UHFFFAOYSA-N
XLogP2.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
CID 115134094
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol
CID 115134282
1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117293533
2-amino-2-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115152763
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145
3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 115134462
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine (CID 116925179) is 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine is Cc1cc2c(cc1CC(C)(C)CCN)OCO2.
What is the InChIKey of 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is TZICXXVMJLJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-6-12-13(17-9-16-12)7-11(10)8-14(2,3)4-5-15/h6-7H,4-5,8-9,15H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine?
3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 116925179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).