2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile

C13H18FN3 — CID 170632541

IUPAC2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile
SMILESCC1(F)CCC2=C(C=C(CC(N)C#N)CN2)C1
InChIInChI=1S/C13H18FN3/c1-13(14)3-2-12-10(6-13)4-9(8-17-12)5-11(16)7-15/h4,11,17H,2-3,5-6,8,16H2,1H3
InChIKeyITUBHXMRVSYQDZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.92
Rot. Bonds2

About 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile

2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile (PubChem CID 170632541) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile
PubChem CID170632541
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile
SMILESCC1(F)CCC2=C(C=C(CC(N)C#N)CN2)C1
InChIInChI=1S/C13H18FN3/c1-13(14)3-2-12-10(6-13)4-9(8-17-12)5-11(16)7-15/h4,11,17H,2-3,5-6,8,16H2,1H3
InChIKeyITUBHXMRVSYQDZ-UHFFFAOYSA-N
XLogP1.92
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-Hexahydroquinoline-3-carbonitrile
CID 141238461
6-fluoro-2,6-dimethyl-2,3,5,7-tetrahydro-1H-quinoline
CID 54444424
5-fluoro-2-[1-(6-methylpiperidin-3-yl)ethylidene]-1H-pyridine
CID 123278977
Octahydroacridine-4-carbonitrile
CID 129877709
1,2,5,6,7,8-Hexahydroquinoline-8-carbonitrile
CID 70561043
3-[[8-[Ethyl(methyl)amino]-3,4,4a,5-tetrahydronaphthalen-1-yl]amino]propanenitrile
CID 89636940
3-[(8-Amino-1,2,8,8a-tetrahydronaphthalen-1-yl)amino]butanenitrile
CID 89637066
4-(Cyclohexa-1,3-dien-1-ylmethylamino)cyclohexane-1-carbonitrile
CID 123424236
2-[2-(3-Methyl-1,2-dihydropyridin-6-yl)ethyl]pentanenitrile
CID 131995056
2,4-Diethyl-6-(prop-1-en-2-ylamino)cyclohexa-1,3-diene-1-carbonitrile
CID 134172951
2-[[5-but-3-enyl-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,2,3,4,6,7-hexahydroquinolin-4-yl]methylidene]propanedinitrile
CID 146365216
4-[[(2Z,4E)-3-propan-2-ylhepta-2,4-dien-4-yl]amino]cyclohexane-1-carbonitrile
CID 167456890

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile?
The IUPAC name of 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile (CID 170632541) is 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile.
What is the SMILES notation for 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile?
The canonical SMILES for 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile is CC1(F)CCC2=C(C=C(CC(N)C#N)CN2)C1.
What is the InChIKey of 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile?
The InChIKey is ITUBHXMRVSYQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-13(14)3-2-12-10(6-13)4-9(8-17-12)5-11(16)7-15/h4,11,17H,2-3,5-6,8,16H2,1H3.
What are the key properties of 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile?
2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile has a molecular weight of 235.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-fluoro-6-methyl-2,5,7,8-tetrahydro-1H-quinolin-3-yl)propanenitrile is sourced from PubChem (CID 170632541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).