4-(3-aminopropylamino)-2-chlorobenzonitrile

C10H12ClN3 — CID 62944504

IUPAC4-(3-aminopropylamino)-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCCCN)cc1Cl
InChIInChI=1S/C10H12ClN3/c11-10-6-9(14-5-1-4-12)3-2-8(10)7-13/h2-3,6,14H,1,4-5,12H2
InChIKeyHJGQGKIKXNCEIF-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.97
Rot. Bonds4

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

4-(3-aminopropylamino)-2-chlorobenzonitrile (PubChem CID 62944504) has the molecular formula C10H12ClN3 and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(3-aminopropylamino)-2-chlorobenzonitrile
PubChem CID62944504
Molecular FormulaC10H12ClN3
Molecular Weight209.68 g/mol
Exact Mass209.07
IUPAC Name4-(3-aminopropylamino)-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCCCN)cc1Cl
InChIInChI=1S/C10H12ClN3/c11-10-6-9(14-5-1-4-12)3-2-8(10)7-13/h2-3,6,14H,1,4-5,12H2
InChIKeyHJGQGKIKXNCEIF-UHFFFAOYSA-N
XLogP1.97
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(pentylamino)benzonitrile
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2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
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2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
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2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-chloro-4-[2-(2-fluorophenyl)ethylamino]benzonitrile
CID 55133882
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
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2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-2-chlorobenzonitrile?
The IUPAC name of 4-(3-aminopropylamino)-2-chlorobenzonitrile (CID 62944504) is 4-(3-aminopropylamino)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(3-aminopropylamino)-2-chlorobenzonitrile?
The canonical SMILES for 4-(3-aminopropylamino)-2-chlorobenzonitrile is N#Cc1ccc(NCCCN)cc1Cl.
What is the InChIKey of 4-(3-aminopropylamino)-2-chlorobenzonitrile?
The InChIKey is HJGQGKIKXNCEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3/c11-10-6-9(14-5-1-4-12)3-2-8(10)7-13/h2-3,6,14H,1,4-5,12H2.
What are the key properties of 4-(3-aminopropylamino)-2-chlorobenzonitrile?
4-(3-aminopropylamino)-2-chlorobenzonitrile has a molecular weight of 209.68 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-2-chlorobenzonitrile is sourced from PubChem (CID 62944504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).