3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile

C12H16ClN3O — CID 113430538

IUPAC3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
SMILESCC(O)CNCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-9(17)8-15-4-5-16-12-3-2-10(7-14)6-11(12)13/h2-3,6,9,15-17H,4-5,8H2,1H3
InChIKeyQJTNHCVGZVPCSX-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.59
Rot. Bonds6

About 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile

3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile (PubChem CID 113430538) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
PubChem CID113430538
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
SMILESCC(O)CNCCNc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-9(17)8-15-4-5-16-12-3-2-10(7-14)6-11(12)13/h2-3,6,9,15-17H,4-5,8H2,1H3
InChIKeyQJTNHCVGZVPCSX-UHFFFAOYSA-N
XLogP1.59
TPSA68.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
3-chloro-4-[(5-cyano-5-methylhexyl)amino]benzonitrile
CID 107807876
3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 63093620
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773
3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
CID 107807886
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile (CID 113430538) is 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile is CC(O)CNCCNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The InChIKey is QJTNHCVGZVPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-9(17)8-15-4-5-16-12-3-2-10(7-14)6-11(12)13/h2-3,6,9,15-17H,4-5,8H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile has a molecular weight of 253.73 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile is sourced from PubChem (CID 113430538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).