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

C15H23NO3 — CID 115251861

IUPAC3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol
SMILESCc1cc2c(cc1NCC(CO)C(C)C)OCCO2
InChIInChI=1S/C15H23NO3/c1-10(2)12(9-17)8-16-13-7-15-14(6-11(13)3)18-4-5-19-15/h6-7,10,12,16-17H,4-5,8-9H2,1-3H3
InChIKeyKIGOSDRIMWHACD-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.44
Rot. Bonds5

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

3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol (PubChem CID 115251861) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol
PubChem CID115251861
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol
SMILESCc1cc2c(cc1NCC(CO)C(C)C)OCCO2
InChIInChI=1S/C15H23NO3/c1-10(2)12(9-17)8-16-13-7-15-14(6-11(13)3)18-4-5-19-15/h6-7,10,12,16-17H,4-5,8-9H2,1-3H3
InChIKeyKIGOSDRIMWHACD-UHFFFAOYSA-N
XLogP2.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol with MolForge

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Related Compounds

3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115137313
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
2-[(3,4-dihydro-2H-chromen-6-ylamino)methyl]-3-methylbutan-1-ol
CID 115251865
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol?
The IUPAC name of 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol (CID 115251861) is 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol is Cc1cc2c(cc1NCC(CO)C(C)C)OCCO2.
What is the InChIKey of 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol?
The InChIKey is KIGOSDRIMWHACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)12(9-17)8-16-13-7-15-14(6-11(13)3)18-4-5-19-15/h6-7,10,12,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol?
3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol has a molecular weight of 265.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 115251861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).