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

C13H19NO3 — CID 115217387

IUPAC4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
SMILESCc1cc2c(cc1NCCCCO)OCCO2
InChIInChI=1S/C13H19NO3/c1-10-8-12-13(17-7-6-16-12)9-11(10)14-4-2-3-5-15/h8-9,14-15H,2-7H2,1H3
InChIKeyZRWSNMQJWTYXFG-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.95
Rot. Bonds5

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

4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol (PubChem CID 115217387) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol.

Molecular Properties

Compound Name4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
PubChem CID115217387
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
SMILESCc1cc2c(cc1NCCCCO)OCCO2
InChIInChI=1S/C13H19NO3/c1-10-8-12-13(17-7-6-16-12)9-11(10)14-4-2-3-5-15/h8-9,14-15H,2-7H2,1H3
InChIKeyZRWSNMQJWTYXFG-UHFFFAOYSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol
CID 115251861
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)pentan-1-ol
CID 111770367
4-(5-tert-butyl-2-methylanilino)butan-1-ol
CID 115217347
3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115137313
3-[methyl-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]propan-1-ol
CID 115216940
7-methyl-N-[[1-(methylaminomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115244526

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
The IUPAC name of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol (CID 115217387) is 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol.
What is the SMILES notation for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
The canonical SMILES for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol is Cc1cc2c(cc1NCCCCO)OCCO2.
What is the InChIKey of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
The InChIKey is ZRWSNMQJWTYXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-8-12-13(17-7-6-16-12)9-11(10)14-4-2-3-5-15/h8-9,14-15H,2-7H2,1H3.
What are the key properties of 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol?
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol has a molecular weight of 237.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol is sourced from PubChem (CID 115217387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).