4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine

C14H18Cl2N4 — CID 68708733

IUPAC4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine
SMILESNCCCCn1cnc(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C14H18Cl2N4/c15-10-3-4-11(12(16)7-10)14-13(8-18)20(9-19-14)6-2-1-5-17/h3-4,7,9H,1-2,5-6,8,17-18H2
InChIKeyDOFNTVCRWUKGPG-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.05
Rot. Bonds6

About 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine

4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine (PubChem CID 68708733) has the molecular formula C14H18Cl2N4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine
PubChem CID68708733
Molecular FormulaC14H18Cl2N4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine
SMILESNCCCCn1cnc(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C14H18Cl2N4/c15-10-3-4-11(12(16)7-10)14-13(8-18)20(9-19-14)6-2-1-5-17/h3-4,7,9H,1-2,5-6,8,17-18H2
InChIKeyDOFNTVCRWUKGPG-UHFFFAOYSA-N
XLogP3.05
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine (CID 68708733) is 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine is NCCCCn1cnc(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine?
The InChIKey is DOFNTVCRWUKGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4/c15-10-3-4-11(12(16)7-10)14-13(8-18)20(9-19-14)6-2-1-5-17/h3-4,7,9H,1-2,5-6,8,17-18H2.
What are the key properties of 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine?
4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine has a molecular weight of 313.23 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine is sourced from PubChem (CID 68708733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).