6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C13H18N2O3 — CID 43115518

IUPAC6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCC1CCCO1)OCCO2
InChIInChI=1S/C13H18N2O3/c14-10-6-12-13(18-5-4-17-12)7-11(10)15-8-9-2-1-3-16-9/h6-7,9,15H,1-5,8,14H2
InChIKeyKJPDNDUFJDVDIA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.63
Rot. Bonds3

About 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 43115518) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID43115518
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCC1CCCO1)OCCO2
InChIInChI=1S/C13H18N2O3/c14-10-6-12-13(18-5-4-17-12)7-11(10)15-8-9-2-1-3-16-9/h6-7,9,15H,1-5,8,14H2
InChIKeyKJPDNDUFJDVDIA-UHFFFAOYSA-N
XLogP1.63
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
CID 133164866
7-(oxolan-2-ylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260036
6-morpholin-4-yl-4-N-(oxolan-2-ylmethyl)pyridine-3,4-diamine
CID 123312240
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
4-N,6-N-bis(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857188
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
CID 167002967
2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 70539842

Frequently Asked Questions

What is the IUPAC name of 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 43115518) is 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1NCC1CCCO1)OCCO2.
What is the InChIKey of 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is KJPDNDUFJDVDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-10-6-12-13(18-5-4-17-12)7-11(10)15-8-9-2-1-3-16-9/h6-7,9,15H,1-5,8,14H2.
What are the key properties of 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 250.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 43115518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).