2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H16BrN3 — CID 107583634

IUPAC2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(Br)cc(Nc2nc3c(cc2C#N)CCCC3)c1
InChIInChI=1S/C17H16BrN3/c1-11-6-14(18)9-15(7-11)20-17-13(10-19)8-12-4-2-3-5-16(12)21-17/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeyRWFXZRAUGFBMHR-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.65
Rot. Bonds2

About 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 107583634) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID107583634
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(Br)cc(Nc2nc3c(cc2C#N)CCCC3)c1
InChIInChI=1S/C17H16BrN3/c1-11-6-14(18)9-15(7-11)20-17-13(10-19)8-12-4-2-3-5-16(12)21-17/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeyRWFXZRAUGFBMHR-UHFFFAOYSA-N
XLogP4.65
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63510886
2-(4-bromo-3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 65435376
2-[(1-methylpyrazol-4-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60968717
2-[(1-propan-2-ylpyrazol-4-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62903567
2-(4-chloroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944869
2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 81269273
2-(2,4-dichloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63517647
2-(2,5-difluoro-4-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 103586116
2-(3-ethylpentan-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 65043382
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 106185583
2-(1-benzothiophen-5-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60969662
2-[(3-methyl-2-propan-2-ylbutyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 102906136

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 107583634) is 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(Br)cc(Nc2nc3c(cc2C#N)CCCC3)c1.
What is the InChIKey of 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RWFXZRAUGFBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-11-6-14(18)9-15(7-11)20-17-13(10-19)8-12-4-2-3-5-16(12)21-17/h6-9H,2-5H2,1H3,(H,20,21).
What are the key properties of 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 107583634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).