[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine

C18H29N3 — CID 82545752

IUPAC[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1ccc2c(c1)C(CN)N(CCCCN1CCCC1)C2
InChIInChI=1S/C18H29N3/c1-15-6-7-16-14-21(18(13-19)17(16)12-15)11-5-4-10-20-8-2-3-9-20/h6-7,12,18H,2-5,8-11,13-14,19H2,1H3
InChIKeyBVVQSELCIMEMCN-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.69
Rot. Bonds6

About [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine

[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545752) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545752
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1ccc2c(c1)C(CN)N(CCCCN1CCCC1)C2
InChIInChI=1S/C18H29N3/c1-15-6-7-16-14-21(18(13-19)17(16)12-15)11-5-4-10-20-8-2-3-9-20/h6-7,12,18H,2-5,8-11,13-14,19H2,1H3
InChIKeyBVVQSELCIMEMCN-UHFFFAOYSA-N
XLogP2.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-methyl-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545777
3-[1-(aminomethyl)-6-methyl-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
CID 82545798
[6-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545753
[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545586
3-(aminomethyl)-N,N-dimethyl-2-(2-morpholin-4-ylethyl)-1,3-dihydroisoindol-5-amine
CID 110449631
4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
CID 82545450
2-[1-(aminomethyl)-6-tert-butyl-1,3-dihydroisoindol-2-yl]-N,N-dimethylethanamine
CID 82544662
[2-(3-methoxypropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545280
6-methyl-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 81301273
3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
CID 82544969
[6-[(dimethylamino)methyl]-2-(2-methoxyethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82544624
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 82545752) is [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine is Cc1ccc2c(c1)C(CN)N(CCCCN1CCCC1)C2.
What is the InChIKey of [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is BVVQSELCIMEMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-15-6-7-16-14-21(18(13-19)17(16)12-15)11-5-4-10-20-8-2-3-9-20/h6-7,12,18H,2-5,8-11,13-14,19H2,1H3.
What are the key properties of [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 287.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).