2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine

C15H18N2O2 — CID 62128757

IUPAC2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCn1cccc1CNc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C15H18N2O2/c1-15(2)18-13-7-6-11(9-14(13)19-15)16-10-12-5-4-8-17(12)3/h4-9,16H,10H2,1-3H3
InChIKeyOVAMGKNNAXAUSB-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.14
Rot. Bonds3

About 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine

2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 62128757) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID62128757
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCn1cccc1CNc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C15H18N2O2/c1-15(2)18-13-7-6-11(9-14(13)19-15)16-10-12-5-4-8-17(12)3/h4-9,16H,10H2,1-3H3
InChIKeyOVAMGKNNAXAUSB-UHFFFAOYSA-N
XLogP3.14
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.14
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

N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876641
3-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28876782
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
4-iodo-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28876919
2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 61168858
4-ethyl-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 28877030
N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676340
5-[(1-methylpyrrol-2-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 62133508
N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106816283
2,4,6-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132954
N,N-dimethyl-3-[(1-methylpyrrol-2-yl)methylamino]benzamide
CID 55039467
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676307

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 62128757) is 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine is Cn1cccc1CNc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is OVAMGKNNAXAUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)18-13-7-6-11(9-14(13)19-15)16-10-12-5-4-8-17(12)3/h4-9,16H,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 258.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62128757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).