1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile

C13H14N2O2 — CID 115242026

IUPAC1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
SMILESCc1cc2c(cc1NCC1(C#N)CC1)OCO2
InChIInChI=1S/C13H14N2O2/c1-9-4-11-12(17-8-16-11)5-10(9)15-7-13(6-14)2-3-13/h4-5,15H,2-3,7-8H2,1H3
InChIKeyTYTOAVMXHZYHNR-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.44
Rot. Bonds3

About 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile

1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242026) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242026
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
SMILESCc1cc2c(cc1NCC1(C#N)CC1)OCO2
InChIInChI=1S/C13H14N2O2/c1-9-4-11-12(17-8-16-11)5-10(9)15-7-13(6-14)2-3-13/h4-5,15H,2-3,7-8H2,1H3
InChIKeyTYTOAVMXHZYHNR-UHFFFAOYSA-N
XLogP2.44
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.44
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

3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]oxetane-3-carbonitrile
CID 116930037
3-methyl-2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanenitrile
CID 115254302
methyl 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carboxylate
CID 115247460
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
7-methyl-N-[[1-(methylaminomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115244526
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242262
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile (CID 115242026) is 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile is Cc1cc2c(cc1NCC1(C#N)CC1)OCO2.
What is the InChIKey of 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is TYTOAVMXHZYHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-11-12(17-8-16-11)5-10(9)15-7-13(6-14)2-3-13/h4-5,15H,2-3,7-8H2,1H3.
What are the key properties of 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).