N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine

C16H23FN2 — CID 167204719

IUPACN-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine
SMILESC=CC(C)N(C)CCC1=CNC2=CC=C(F)CC12C
InChIInChI=1S/C16H23FN2/c1-5-12(2)19(4)9-8-13-11-18-15-7-6-14(17)10-16(13,15)3/h5-7,11-12,18H,1,8-10H2,2-4H3
InChIKeyWDKQXBQITCKJDC-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.52
Rot. Bonds5

About N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine

N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine (PubChem CID 167204719) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine.

Molecular Properties

Compound NameN-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine
PubChem CID167204719
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC NameN-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine
SMILESC=CC(C)N(C)CCC1=CNC2=CC=C(F)CC12C
InChIInChI=1S/C16H23FN2/c1-5-12(2)19(4)9-8-13-11-18-15-7-6-14(17)10-16(13,15)3/h5-7,11-12,18H,1,8-10H2,2-4H3
InChIKeyWDKQXBQITCKJDC-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-(4-tert-butylcyclohexa-2,4-dien-1-yl)-N'-(4-fluoro-2-methylcyclopenta-1,4-dien-1-yl)ethene-1,2-diamine
CID 118616268
5-fluoro-3-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydro-1H-indole
CID 123995432
5-fluoro-3-[1-[3-[(E)-2-methylhex-3-en-3-yl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]ethyl]-1,2-dihydropyridine
CID 130389473
[2-Ethyl-6-(2-fluoro-1,2-dihydropyridin-5-yl)-1-methyl-2,3,6,7-tetrahydroindol-3-yl]methanamine
CID 134581918
(6aS)-5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-6a,8-dimethyl-1,2,10a,11-tetrahydrobenzo[b][1]benzazepine
CID 139447422
N-(cyclohexylmethyl)-2-(3-fluoro-5,6,7,7a-tetrahydro-1H-indol-6-yl)-N-methylethanamine
CID 141139585
(3E)-3-[[5-ethenyl-4-ethyl-4-methyl-1-(4,4,4-trifluorobutyl)-2,3-dihydropyridin-6-yl]methylidene]hexan-2-amine
CID 144086546
3-[1-(3-Cyclopropylprop-1-en-2-yl)piperidin-4-yl]-6-fluoro-3a-methyl-1,4-dihydroindole
CID 144855128
6-(1,1-Difluoroethyl)-6-methyl-3-(1-prop-1-en-2-ylpiperidin-4-yl)-1,5-dihydroindole
CID 146409781
(2E)-4-[1-[(E)-2-cyclopentylprop-1-enyl]-6-methylidene-3-pyridinyl]-2-(fluoromethylidene)butan-1-amine
CID 153556104
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
CID 167146945

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine?
The IUPAC name of N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine (CID 167204719) is N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine.
What is the SMILES notation for N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine?
The canonical SMILES for N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine is C=CC(C)N(C)CCC1=CNC2=CC=C(F)CC12C.
What is the InChIKey of N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine?
The InChIKey is WDKQXBQITCKJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-5-12(2)19(4)9-8-13-11-18-15-7-6-14(17)10-16(13,15)3/h5-7,11-12,18H,1,8-10H2,2-4H3.
What are the key properties of N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine?
N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine has a molecular weight of 262.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-3a-methyl-1,4-dihydroindol-3-yl)ethyl]-N-methylbut-3-en-2-amine is sourced from PubChem (CID 167204719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).