2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol

C14H21NO3 — CID 115250718

IUPAC2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CO)CN(C)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H21NO3/c1-4-11(8-16)7-15(3)12-6-14-13(5-10(12)2)17-9-18-14/h5-6,11,16H,4,7-9H2,1-3H3
InChIKeyWNIHYDCHDABZRG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds5

About 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol

2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol (PubChem CID 115250718) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
PubChem CID115250718
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CO)CN(C)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H21NO3/c1-4-11(8-16)7-15(3)12-6-14-13(5-10(12)2)17-9-18-14/h5-6,11,16H,4,7-9H2,1-3H3
InChIKeyWNIHYDCHDABZRG-UHFFFAOYSA-N
XLogP2.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
CID 115119619
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
CID 115214776
1-N-methyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115196418
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115219345
3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
CID 117042160
2-[(2-methoxy-N,5-dimethylanilino)methyl]butan-1-ol
CID 115250618
2-[(2,5-difluoro-N-methylanilino)methyl]butan-1-ol
CID 115250646

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol (CID 115250718) is 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol is CCC(CO)CN(C)c1cc2c(cc1C)OCO2.
What is the InChIKey of 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol?
The InChIKey is WNIHYDCHDABZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-11(8-16)7-15(3)12-6-14-13(5-10(12)2)17-9-18-14/h5-6,11,16H,4,7-9H2,1-3H3.
What are the key properties of 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol?
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 115250718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).