2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile

C14H13Cl2N3 — CID 20187

IUPAC2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H13Cl2N3/c15-5-7-19(8-6-16)14-3-1-12(2-4-14)9-13(10-17)11-18/h1-4,9H,5-8H2
InChIKeyGSEISJCBWGWLDH-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.40
Rot. Bonds6

About 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile

2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile (PubChem CID 20187) has the molecular formula C14H13Cl2N3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile
PubChem CID20187
Molecular FormulaC14H13Cl2N3
Molecular Weight294.19 g/mol
Exact Mass293.05
IUPAC Name2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H13Cl2N3/c15-5-7-19(8-6-16)14-3-1-12(2-4-14)9-13(10-17)11-18/h1-4,9H,5-8H2
InChIKeyGSEISJCBWGWLDH-UHFFFAOYSA-N
XLogP3.40
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile (CID 20187) is 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile?
The InChIKey is GSEISJCBWGWLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3/c15-5-7-19(8-6-16)14-3-1-12(2-4-14)9-13(10-17)11-18/h1-4,9H,5-8H2.
What are the key properties of 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile?
2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile has a molecular weight of 294.19 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 20187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).