N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C15H23NO2 — CID 114209373

IUPACN-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(C)(C)CCCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO2/c1-15(2,3)7-4-8-16-12-5-6-13-14(11-12)18-10-9-17-13/h5-6,11,16H,4,7-10H2,1-3H3
InChIKeyRRUSAMPXTLTRGI-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.70
Rot. Bonds4

About N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 114209373) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID114209373
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC(C)(C)CCCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO2/c1-15(2,3)7-4-8-16-12-5-6-13-14(11-12)18-10-9-17-13/h5-6,11,16H,4,7-10H2,1-3H3
InChIKeyRRUSAMPXTLTRGI-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61494334
N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104744129
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
CID 114492624
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
N-(4,4-dimethylpentyl)-2,3-dihydro-1H-inden-5-amine
CID 114209369
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 114209373) is N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CC(C)(C)CCCNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is RRUSAMPXTLTRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)7-4-8-16-12-5-6-13-14(11-12)18-10-9-17-13/h5-6,11,16H,4,7-10H2,1-3H3.
What are the key properties of N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 249.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 114209373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).