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

C14H21NO3 — CID 115137313

IUPAC3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
SMILESCc1cc2c(cc1NC(CO)C(C)C)OCCO2
InChIInChI=1S/C14H21NO3/c1-9(2)12(8-16)15-11-7-14-13(6-10(11)3)17-4-5-18-14/h6-7,9,12,15-16H,4-5,8H2,1-3H3
InChIKeyFGRMCCBZWRWTBD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds4

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

3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol (PubChem CID 115137313) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
PubChem CID115137313
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
SMILESCc1cc2c(cc1NC(CO)C(C)C)OCCO2
InChIInChI=1S/C14H21NO3/c1-9(2)12(8-16)15-11-7-14-13(6-10(11)3)17-4-5-18-14/h6-7,9,12,15-16H,4-5,8H2,1-3H3
InChIKeyFGRMCCBZWRWTBD-UHFFFAOYSA-N
XLogP2.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
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]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]methyl]butan-1-ol
CID 115251861
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-methyl-2-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]butane-1,2-diamine
CID 115138139
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetamide
CID 79237253
2-methyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 115202335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol (CID 115137313) is 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol is Cc1cc2c(cc1NC(CO)C(C)C)OCCO2.
What is the InChIKey of 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
The InChIKey is FGRMCCBZWRWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)12(8-16)15-11-7-14-13(6-10(11)3)17-4-5-18-14/h6-7,9,12,15-16H,4-5,8H2,1-3H3.
What are the key properties of 3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.20, 4 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]butan-1-ol is sourced from PubChem (CID 115137313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).