N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C14H16N2O2 — CID 28876641

IUPACN-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCn1cccc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O2/c1-16-6-2-3-12(16)10-15-11-4-5-13-14(9-11)18-8-7-17-13/h2-6,9,15H,7-8,10H2,1H3
InChIKeyULCPWCINAQKVRL-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.41
Rot. Bonds3

About N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 28876641) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID28876641
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCn1cccc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N2O2/c1-16-6-2-3-12(16)10-15-11-4-5-13-14(9-11)18-8-7-17-13/h2-6,9,15H,7-8,10H2,1H3
InChIKeyULCPWCINAQKVRL-UHFFFAOYSA-N
XLogP2.41
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.41
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

2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62128757
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-methylpyrrol-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 86790729
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119146691
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N,N-dimethyl-3-[(1-methylpyrrol-2-yl)methylamino]benzamide
CID 55039467
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 110410091

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 28876641) is N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cn1cccc1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ULCPWCINAQKVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-6-2-3-12(16)10-15-11-4-5-13-14(9-11)18-8-7-17-13/h2-6,9,15H,7-8,10H2,1H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 244.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 28876641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).