2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C24H22BrN3 — CID 139087167

IUPAC2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)nc2c(c1-c1ccc(Br)cc1)CCCCC2
InChIInChI=1S/C24H22BrN3/c25-19-13-11-18(12-14-19)23-20-9-5-2-6-10-22(20)28-24(21(23)15-26)27-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,16H2,(H,27,28)
InChIKeyUHGNRZQXJRLOMC-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.26
Rot. Bonds4

About 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 139087167) has the molecular formula C24H22BrN3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID139087167
Molecular FormulaC24H22BrN3
Molecular Weight432.37 g/mol
Exact Mass431.10
IUPAC Name2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(NCc2ccccc2)nc2c(c1-c1ccc(Br)cc1)CCCCC2
InChIInChI=1S/C24H22BrN3/c25-19-13-11-18(12-14-19)23-20-9-5-2-6-10-22(20)28-24(21(23)15-26)27-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,16H2,(H,27,28)
InChIKeyUHGNRZQXJRLOMC-UHFFFAOYSA-N
XLogP6.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)acetamide
CID 711450
4-(4-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933567
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 122153997
2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 122525972
4-(4-methoxyphenyl)-2-(3-methylanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933964
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 127046652
3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 3724129
N-benzyl-8-phenyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
CID 142730540
4-(2-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933566
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23968911

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 139087167) is 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(NCc2ccccc2)nc2c(c1-c1ccc(Br)cc1)CCCCC2.
What is the InChIKey of 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is UHGNRZQXJRLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3/c25-19-13-11-18(12-14-19)23-20-9-5-2-6-10-22(20)28-24(21(23)15-26)27-16-17-7-3-1-4-8-17/h1,3-4,7-8,11-14H,2,5-6,9-10,16H2,(H,27,28).
What are the key properties of 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 432.37 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 139087167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).