3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol

C15H24N2O3 — CID 106113840

IUPAC3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C15H24N2O3/c1-2-3-11(4-5-18)10-17-13-9-15-14(8-12(13)16)19-6-7-20-15/h8-9,11,17-18H,2-7,10,16H2,1H3
InChIKeyLYHZBRPSZTWMBP-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.25
Rot. Bonds7

About 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol

3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol (PubChem CID 106113840) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
PubChem CID106113840
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cc2c(cc1N)OCCO2
InChIInChI=1S/C15H24N2O3/c1-2-3-11(4-5-18)10-17-13-9-15-14(8-12(13)16)19-6-7-20-15/h8-9,11,17-18H,2-7,10,16H2,1H3
InChIKeyLYHZBRPSZTWMBP-UHFFFAOYSA-N
XLogP2.25
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

N-(7-Amino-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3146107
2-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)methyl]benzenol
CID 727061
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)acetamide
CID 3788229
4-{[(3,4-Dimethoxyphenyl)amino]methyl}piperidin-4-ol
CID 66545199
N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 3146110
2-Methoxy-5-piperazin-1-yl-phenol
CID 18663046
2-Methoxy-4-piperazin-1-yl-phenol
CID 24820540
N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
CID 46735896
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylpiperidino)acetamide;oxalic acid
CID 3157322
N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(3-methylbutyl)oxamide
CID 3221306
2-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N,N-dimethylpropanamide
CID 17403083
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-methylpropanamide
CID 43085795

Frequently Asked Questions

What is the IUPAC name of 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol (CID 106113840) is 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol is CCCC(CCO)CNc1cc2c(cc1N)OCCO2.
What is the InChIKey of 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol?
The InChIKey is LYHZBRPSZTWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-2-3-11(4-5-18)10-17-13-9-15-14(8-12(13)16)19-6-7-20-15/h8-9,11,17-18H,2-7,10,16H2,1H3.
What are the key properties of 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol?
3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol has a molecular weight of 280.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol is sourced from PubChem (CID 106113840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).