(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine

C16H26N2O3 — CID 82544371

IUPAC(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCN1Cc2cc(OC)c(OC)c(OC)c2C1CN
InChIInChI=1S/C16H26N2O3/c1-5-6-7-18-10-11-8-13(19-2)15(20-3)16(21-4)14(11)12(18)9-17/h8,12H,5-7,9-10,17H2,1-4H3
InChIKeyNZWKGIKXNBYINV-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.33
Rot. Bonds7

About (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine

(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine (PubChem CID 82544371) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine.

Molecular Properties

Compound Name(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
PubChem CID82544371
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCN1Cc2cc(OC)c(OC)c(OC)c2C1CN
InChIInChI=1S/C16H26N2O3/c1-5-6-7-18-10-11-8-13(19-2)15(20-3)16(21-4)14(11)12(18)9-17/h8,12H,5-7,9-10,17H2,1-4H3
InChIKeyNZWKGIKXNBYINV-UHFFFAOYSA-N
XLogP2.33
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-cyclopropyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544375
[5,6,7-trimethoxy-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 110450135
(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82545401
1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 174713204
3-[1-(aminomethyl)-5,7-difluoro-1,3-dihydroisoindol-2-yl]-N,N-diethylpropan-1-amine
CID 82545086
(5,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)methanamine
CID 82133858
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
[2-[(2-chlorophenyl)methyl]-5,7-dimethoxy-1,3-dihydroisoindol-1-yl]methanamine
CID 110449874
(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544863
2-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
CID 82545451
3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
3-[1-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
CID 82545552

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine?
The IUPAC name of (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine (CID 82544371) is (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine.
What is the SMILES notation for (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine?
The canonical SMILES for (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine is CCCCN1Cc2cc(OC)c(OC)c(OC)c2C1CN.
What is the InChIKey of (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine?
The InChIKey is NZWKGIKXNBYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-6-7-18-10-11-8-13(19-2)15(20-3)16(21-4)14(11)12(18)9-17/h8,12H,5-7,9-10,17H2,1-4H3.
What are the key properties of (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine?
(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine has a molecular weight of 294.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine is sourced from PubChem (CID 82544371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).