4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine

C14H21NO2 — CID 117342928

IUPAC4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCc1cc2c(cc1CCCCN)OC(C)(C)O2
InChIInChI=1S/C14H21NO2/c1-10-8-12-13(17-14(2,3)16-12)9-11(10)6-4-5-7-15/h8-9H,4-7,15H2,1-3H3
InChIKeyLEMQWVUFVRQXGE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.78
Rot. Bonds4

About 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine

4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 117342928) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID117342928
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCc1cc2c(cc1CCCCN)OC(C)(C)O2
InChIInChI=1S/C14H21NO2/c1-10-8-12-13(17-14(2,3)16-12)9-11(10)6-4-5-7-15/h8-9H,4-7,15H2,1-3H3
InChIKeyLEMQWVUFVRQXGE-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413725
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine
CID 117371036
5-fluoro-2,2,6-trimethyl-1,3-benzodioxole
CID 22955941
12-(2,4-dimethylphenyl)dodecan-1-amine
CID 70565754
4-(4-chloro-2-methylphenyl)butan-1-amine
CID 82282107
6-(4-methoxy-2,5-dimethylphenyl)hexan-1-amine
CID 96595185
(E)-3-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117312664
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934
3-(4-bromo-2,5-dimethylphenyl)propan-1-amine
CID 84801554
2-(4-aminobutyl)-5-methylbenzene-1,4-diamine
CID 129127389
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
4-(5-methoxy-2-methylphenyl)butan-1-amine
CID 66581549

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine (CID 117342928) is 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine is Cc1cc2c(cc1CCCCN)OC(C)(C)O2.
What is the InChIKey of 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is LEMQWVUFVRQXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-8-12-13(17-14(2,3)16-12)9-11(10)6-4-5-7-15/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine?
4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 117342928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).