4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile

C14H20ClN3 — CID 113285627

IUPAC4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
SMILESCC(C)C(N)CCN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H20ClN3/c1-10(2)14(17)6-7-18(3)12-5-4-11(9-16)13(15)8-12/h4-5,8,10,14H,6-7,17H2,1-3H3
InChIKeyXOQZTPSELRCUML-UHFFFAOYSA-N
MW265.79 g/mol
LogP3.02
Rot. Bonds5

About 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile

4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile (PubChem CID 113285627) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
PubChem CID113285627
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
SMILESCC(C)C(N)CCN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H20ClN3/c1-10(2)14(17)6-7-18(3)12-5-4-11(9-16)13(15)8-12/h4-5,8,10,14H,6-7,17H2,1-3H3
InChIKeyXOQZTPSELRCUML-UHFFFAOYSA-N
XLogP3.02
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile (CID 113285627) is 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile is CC(C)C(N)CCN(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile?
The InChIKey is XOQZTPSELRCUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-10(2)14(17)6-7-18(3)12-5-4-11(9-16)13(15)8-12/h4-5,8,10,14H,6-7,17H2,1-3H3.
What are the key properties of 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile?
4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile has a molecular weight of 265.79 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 113285627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).