2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile

C14H13ClN6 — CID 115959603

IUPAC2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H13ClN6/c15-12-5-4-11(14-10(12)3-1-6-19-14)13(9-16)18-7-2-8-20-21-17/h1,3-6,13,18H,2,7-8H2
InChIKeyWTMSFQVPAPLGPH-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.74
Rot. Bonds6

About 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile

2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile (PubChem CID 115959603) has the molecular formula C14H13ClN6 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile
PubChem CID115959603
Molecular FormulaC14H13ClN6
Molecular Weight300.75 g/mol
Exact Mass300.09
IUPAC Name2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H13ClN6/c15-12-5-4-11(14-10(12)3-1-6-19-14)13(9-16)18-7-2-8-20-21-17/h1,3-6,13,18H,2,7-8H2
InChIKeyWTMSFQVPAPLGPH-UHFFFAOYSA-N
XLogP3.74
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloroquinolin-8-yl)-2-(propan-2-ylamino)acetonitrile
CID 112617893
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
CID 79982652
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
CID 171880625
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
1-(5-chloroquinolin-8-yl)-N-ethylethane-1,2-diamine
CID 112617871
2-(5-chloroquinolin-8-yl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 115959575

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile (CID 115959603) is 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile is N#CC(NCCCN=[N+]=[N-])c1ccc(Cl)c2cccnc12.
What is the InChIKey of 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile?
The InChIKey is WTMSFQVPAPLGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6/c15-12-5-4-11(14-10(12)3-1-6-19-14)13(9-16)18-7-2-8-20-21-17/h1,3-6,13,18H,2,7-8H2.
What are the key properties of 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile?
2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile has a molecular weight of 300.75 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(5-chloroquinolin-8-yl)acetonitrile is sourced from PubChem (CID 115959603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).