3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

C21H26N3+ — CID 7125794

IUPAC3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCCCc1[nH+]c(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C21H25N3/c1-2-3-13-20-18-12-8-7-11-17(18)19(14-22)21(24-20)23-15-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-13,15H2,1H3,(H,23,24)/p+1
InChIKeySTXKQDOTADKXFU-UHFFFAOYSA-O
MW320.46 g/mol
LogP4.21
Rot. Bonds6

About 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile

3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (PubChem CID 7125794) has the molecular formula C21H26N3+ and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
PubChem CID7125794
Molecular FormulaC21H26N3+
Molecular Weight320.46 g/mol
Exact Mass320.21
IUPAC Name3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
SMILESCCCCc1[nH+]c(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIInChI=1S/C21H25N3/c1-2-3-13-20-18-12-8-7-11-17(18)19(14-22)21(24-20)23-15-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-13,15H2,1H3,(H,23,24)/p+1
InChIKeySTXKQDOTADKXFU-UHFFFAOYSA-O
XLogP4.21
TPSA49.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzylamino)-3-chloro-7-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-2,7-diium-4-carbonitrile
CID 6947270
8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7045283
2-[(4-methoxyphenyl)methylamino]-4,6-dimethylpyridin-1-ium-3-carbonitrile
CID 7236723
2-[2-[3-(benzylamino)-6-butyl-4-methyl-2-oxo-1-pyridinyl]phenyl]benzonitrile
CID 67880663
3-morpholin-4-yl-1-propyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 7013262
2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 139087167
1-[2-(benzylamino)cyclopenten-1-yl]pentan-1-one
CID 11334383
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
1-(benzylamino)-3-chloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 823255
3-(benzylamino)-7-methyl-1-piperidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 1400740
3-(benzylamino)-7-ethyl-1-(2-hydroxyethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 658662
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
CID 45043498

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The IUPAC name of 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile (CID 7125794) is 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile.
What is the SMILES notation for 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The canonical SMILES for 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is CCCCc1[nH+]c(NCc2ccccc2)c(C#N)c2c1CCCC2.
What is the InChIKey of 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
The InChIKey is STXKQDOTADKXFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3/c1-2-3-13-20-18-12-8-7-11-17(18)19(14-22)21(24-20)23-15-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-13,15H2,1H3,(H,23,24)/p+1.
What are the key properties of 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile?
3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile has a molecular weight of 320.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-butyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile is sourced from PubChem (CID 7125794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).