3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile

C10H19BrN2 — CID 64997685

IUPAC3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(C)(C)CBr
InChIInChI=1S/C10H19BrN2/c1-9(5-6-12)13(4)8-10(2,3)7-11/h9H,5,7-8H2,1-4H3
InChIKeyAMMOZHQQUMVBFF-UHFFFAOYSA-N
MW247.18 g/mol
LogP2.64
Rot. Bonds5

About 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile

3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile (PubChem CID 64997685) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile
PubChem CID64997685
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(C)(C)CBr
InChIInChI=1S/C10H19BrN2/c1-9(5-6-12)13(4)8-10(2,3)7-11/h9H,5,7-8H2,1-4H3
InChIKeyAMMOZHQQUMVBFF-UHFFFAOYSA-N
XLogP2.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile?
The IUPAC name of 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile (CID 64997685) is 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile is CC(CC#N)N(C)CC(C)(C)CBr.
What is the InChIKey of 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile?
The InChIKey is AMMOZHQQUMVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2/c1-9(5-6-12)13(4)8-10(2,3)7-11/h9H,5,7-8H2,1-4H3.
What are the key properties of 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile?
3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile has a molecular weight of 247.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,2-dimethylpropyl)-methylamino]butanenitrile is sourced from PubChem (CID 64997685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).