2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C14H19N3O — CID 106842232

IUPAC2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCCCO)CCCC2
InChIInChI=1S/C14H19N3O/c15-10-12-9-11-5-1-2-6-13(11)17-14(12)16-7-3-4-8-18/h9,18H,1-8H2,(H,16,17)
InChIKeyNXZPMKZQLXNUFD-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.02
Rot. Bonds5

About 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 106842232) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID106842232
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCCCO)CCCC2
InChIInChI=1S/C14H19N3O/c15-10-12-9-11-5-1-2-6-13(11)17-14(12)16-7-3-4-8-18/h9,18H,1-8H2,(H,16,17)
InChIKeyNXZPMKZQLXNUFD-UHFFFAOYSA-N
XLogP2.02
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940405
2-(2-hydroxyethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60980187
2-[3-(2-hydroxyethoxy)propylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 103990479
2-(3-butoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 115585370
2-[2-(cyclohexen-1-yl)ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63510279
1-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450488
2-[2-(2-methoxyethylamino)ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 83039208
2-[(4-hydroxycyclohexyl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 106130351
2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 103877964
2-[[(E)-4-aminobut-2-enyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 113414930
2-[(4-chlorophenyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60981107
2-(2-ethylsulfinylethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 115627399

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 106842232) is 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1NCCCCO)CCCC2.
What is the InChIKey of 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NXZPMKZQLXNUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-10-12-9-11-5-1-2-6-13(11)17-14(12)16-7-3-4-8-18/h9,18H,1-8H2,(H,16,17).
What are the key properties of 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 106842232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).