5-butoxy-3,3-dimethoxyisoindol-1-amine

C14H20N2O3 — CID 21470870

IUPAC5-butoxy-3,3-dimethoxyisoindol-1-amine
SMILESCCCCOc1ccc2c(c1)C(OC)(OC)N=C2N
InChIInChI=1S/C14H20N2O3/c1-4-5-8-19-10-6-7-11-12(9-10)14(17-2,18-3)16-13(11)15/h6-7,9H,4-5,8H2,1-3H3,(H2,15,16)
InChIKeyYDNYYKJUHSSRNK-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.99
Rot. Bonds6

About 5-butoxy-3,3-dimethoxyisoindol-1-amine

5-butoxy-3,3-dimethoxyisoindol-1-amine (PubChem CID 21470870) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-butoxy-3,3-dimethoxyisoindol-1-amine.

Molecular Properties

Compound Name5-butoxy-3,3-dimethoxyisoindol-1-amine
PubChem CID21470870
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name5-butoxy-3,3-dimethoxyisoindol-1-amine
SMILESCCCCOc1ccc2c(c1)C(OC)(OC)N=C2N
InChIInChI=1S/C14H20N2O3/c1-4-5-8-19-10-6-7-11-12(9-10)14(17-2,18-3)16-13(11)15/h6-7,9H,4-5,8H2,1-3H3,(H2,15,16)
InChIKeyYDNYYKJUHSSRNK-UHFFFAOYSA-N
XLogP1.99
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diethoxy-5-propoxyisoindol-1-amine
CID 21470771
6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine
CID 139699022
5-butoxy-2,2-dimethoxyindene-1,3-dione
CID 100996354
5-heptoxy-3-iminoisoindol-1-amine
CID 139672262
4-heptoxybenzene-1,2-diamine
CID 54795786
1,3,5-tributoxybenzene
CID 15933337
2-methoxy-5-octoxyaniline
CID 103201140
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
2,4,6-tributoxyaniline
CID 130240432
1,4-dipentoxybenzene
CID 18314717
(2-amino-5-butoxyphenyl)boronic acid
CID 68784035
2-methyl-4-nonoxyaniline
CID 43128997

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3,3-dimethoxyisoindol-1-amine?
The IUPAC name of 5-butoxy-3,3-dimethoxyisoindol-1-amine (CID 21470870) is 5-butoxy-3,3-dimethoxyisoindol-1-amine.
What is the SMILES notation for 5-butoxy-3,3-dimethoxyisoindol-1-amine?
The canonical SMILES for 5-butoxy-3,3-dimethoxyisoindol-1-amine is CCCCOc1ccc2c(c1)C(OC)(OC)N=C2N.
What is the InChIKey of 5-butoxy-3,3-dimethoxyisoindol-1-amine?
The InChIKey is YDNYYKJUHSSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-5-8-19-10-6-7-11-12(9-10)14(17-2,18-3)16-13(11)15/h6-7,9H,4-5,8H2,1-3H3,(H2,15,16).
What are the key properties of 5-butoxy-3,3-dimethoxyisoindol-1-amine?
5-butoxy-3,3-dimethoxyisoindol-1-amine has a molecular weight of 264.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3,3-dimethoxyisoindol-1-amine is sourced from PubChem (CID 21470870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).