4-(2-aminopropylamino)-3-chlorobenzonitrile

C10H12ClN3 — CID 63732969

IUPAC4-(2-aminopropylamino)-3-chlorobenzonitrile
SMILESCC(N)CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H12ClN3/c1-7(13)6-14-10-3-2-8(5-12)4-9(10)11/h2-4,7,14H,6,13H2,1H3
InChIKeyQXMAQQCQAXMOSS-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.97
Rot. Bonds3

About 4-(2-aminopropylamino)-3-chlorobenzonitrile

4-(2-aminopropylamino)-3-chlorobenzonitrile (PubChem CID 63732969) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-(2-aminopropylamino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-aminopropylamino)-3-chlorobenzonitrile
PubChem CID63732969
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name4-(2-aminopropylamino)-3-chlorobenzonitrile
SMILESCC(N)CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C10H12ClN3/c1-7(13)6-14-10-3-2-8(5-12)4-9(10)11/h2-4,7,14H,6,13H2,1H3
InChIKeyQXMAQQCQAXMOSS-UHFFFAOYSA-N
XLogP1.97
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
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3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
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3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropylamino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-aminopropylamino)-3-chlorobenzonitrile (CID 63732969) is 4-(2-aminopropylamino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-aminopropylamino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-aminopropylamino)-3-chlorobenzonitrile is CC(N)CNc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-(2-aminopropylamino)-3-chlorobenzonitrile?
The InChIKey is QXMAQQCQAXMOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c1-7(13)6-14-10-3-2-8(5-12)4-9(10)11/h2-4,7,14H,6,13H2,1H3.
What are the key properties of 4-(2-aminopropylamino)-3-chlorobenzonitrile?
4-(2-aminopropylamino)-3-chlorobenzonitrile has a molecular weight of 209.68 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropylamino)-3-chlorobenzonitrile is sourced from PubChem (CID 63732969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).