2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine

C14H22N2O2 — CID 131863093

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
SMILESCCC(CC)(CN)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H22N2O2/c1-3-14(4-2,10-15)16-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9,16H,3-4,7-8,10,15H2,1-2H3
InChIKeyTXXVPWCGUCWSNB-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.39
Rot. Bonds5

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine (PubChem CID 131863093) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
PubChem CID131863093
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
SMILESCCC(CC)(CN)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H22N2O2/c1-3-14(4-2,10-15)16-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9,16H,3-4,7-8,10,15H2,1-2H3
InChIKeyTXXVPWCGUCWSNB-UHFFFAOYSA-N
XLogP2.39
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.39
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-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
CID 114492624
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
2-ethyl-2-N-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 63760833
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664
1-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxamide
CID 80588839
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine (CID 131863093) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine is CCC(CC)(CN)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine?
The InChIKey is TXXVPWCGUCWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-14(4-2,10-15)16-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9,16H,3-4,7-8,10,15H2,1-2H3.
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine is sourced from PubChem (CID 131863093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).