N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine

C15H23NO2 — CID 90144768

IUPACN-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCCN(c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C15H23NO2/c1-4-5-8-16(12(2)3)13-6-7-14-15(11-13)18-10-9-17-14/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyIGKPNQRMZZCYMF-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.47
Rot. Bonds5

About N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine

N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 90144768) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID90144768
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCCN(c1ccc2c(c1)OCCO2)C(C)C
InChIInChI=1S/C15H23NO2/c1-4-5-8-16(12(2)3)13-6-7-14-15(11-13)18-10-9-17-14/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKeyIGKPNQRMZZCYMF-UHFFFAOYSA-N
XLogP3.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 83822866
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride
CID 21228823
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-methyl-2,3-dihydro-1,4-benzodioxine;undecane
CID 144869652
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186430
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
N-methyl-N-oxido-2,3-dihydro-1,4-benzodioxin-6-amine
CID 163777810
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)butan-1-amine
CID 140557778

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine (CID 90144768) is N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine is CCCCN(c1ccc2c(c1)OCCO2)C(C)C.
What is the InChIKey of N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is IGKPNQRMZZCYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-8-16(12(2)3)13-6-7-14-15(11-13)18-10-9-17-14/h6-7,11-12H,4-5,8-10H2,1-3H3.
What are the key properties of N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 249.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 90144768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).