N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine

C12H18N2 — CID 139250249

IUPACN-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1=CCC2CNCC2=C1
InChIInChI=1S/C12H18N2/c1-2-5-13-7-10-3-4-11-8-14-9-12(11)6-10/h2-3,6,11,13-14H,1,4-5,7-9H2
InChIKeyOFMKECLSIVSJBC-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.24
Rot. Bonds4

About N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine

N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine (PubChem CID 139250249) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine
PubChem CID139250249
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC NameN-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1=CCC2CNCC2=C1
InChIInChI=1S/C12H18N2/c1-2-5-13-7-10-3-4-11-8-14-9-12(11)6-10/h2-3,6,11,13-14H,1,4-5,7-9H2
InChIKeyOFMKECLSIVSJBC-UHFFFAOYSA-N
XLogP1.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,7a-tetrahydro-1H-indole
CID 15821030
Tetrahydroindole
CID 18315885
Dihydroisoindoline
CID 18315888
2,3,3a,7a-tetrahydro-1H-isoindole
CID 19381776
Hexahydroisoindole
CID 53401231
2,3,4a,8a,9,9a-hexahydro-1H-benzo[f]isoindole
CID 54098426
Tetrahydrobenzindole
CID 87369041
1,2,2,3,3,3a,4-heptadeuterio-4H-indole
CID 140923187
3-Fluoro-5-methyl-6-(pyrrolidin-3-ylmethyl)-1,2-dihydropyridine
CID 135135496
4-fluoro-2,3,3a,4-tetrahydro-1H-isoindole
CID 143402713
7-fluoro-2,3,3a,4-tetrahydro-1H-isoindole
CID 153659490
(2R)-1-(2,3,7,7a-tetrahydro-1H-indol-3-yl)propan-2-amine
CID 146035529

Frequently Asked Questions

What is the IUPAC name of N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine (CID 139250249) is N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine is C=CCNCC1=CCC2CNCC2=C1.
What is the InChIKey of N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine?
The InChIKey is OFMKECLSIVSJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-5-13-7-10-3-4-11-8-14-9-12(11)6-10/h2-3,6,11,13-14H,1,4-5,7-9H2.
What are the key properties of N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine?
N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine has a molecular weight of 190.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,7,7a-tetrahydro-1H-isoindol-5-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 139250249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).