3-[2-(bromomethyl)butyl-methylamino]butanenitrile

C10H19BrN2 — CID 64997633

IUPAC3-[2-(bromomethyl)butyl-methylamino]butanenitrile
SMILESCCC(CBr)CN(C)C(C)CC#N
InChIInChI=1S/C10H19BrN2/c1-4-10(7-11)8-13(3)9(2)5-6-12/h9-10H,4-5,7-8H2,1-3H3
InChIKeyHUHSANLULIXTEE-UHFFFAOYSA-N
MW247.18 g/mol
LogP2.64
Rot. Bonds6

About 3-[2-(bromomethyl)butyl-methylamino]butanenitrile

3-[2-(bromomethyl)butyl-methylamino]butanenitrile (PubChem CID 64997633) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl-methylamino]butanenitrile
PubChem CID64997633
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name3-[2-(bromomethyl)butyl-methylamino]butanenitrile
SMILESCCC(CBr)CN(C)C(C)CC#N
InChIInChI=1S/C10H19BrN2/c1-4-10(7-11)8-13(3)9(2)5-6-12/h9-10H,4-5,7-8H2,1-3H3
InChIKeyHUHSANLULIXTEE-UHFFFAOYSA-N
XLogP2.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)butyl-methylamino]butanenitrile?
The IUPAC name of 3-[2-(bromomethyl)butyl-methylamino]butanenitrile (CID 64997633) is 3-[2-(bromomethyl)butyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[2-(bromomethyl)butyl-methylamino]butanenitrile?
The canonical SMILES for 3-[2-(bromomethyl)butyl-methylamino]butanenitrile is CCC(CBr)CN(C)C(C)CC#N.
What is the InChIKey of 3-[2-(bromomethyl)butyl-methylamino]butanenitrile?
The InChIKey is HUHSANLULIXTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2/c1-4-10(7-11)8-13(3)9(2)5-6-12/h9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)butyl-methylamino]butanenitrile?
3-[2-(bromomethyl)butyl-methylamino]butanenitrile has a molecular weight of 247.18 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl-methylamino]butanenitrile is sourced from PubChem (CID 64997633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).