3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile

C11H21BrN2 — CID 64997874

IUPAC3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(C)(C)CBr
InChIInChI=1S/C11H21BrN2/c1-10(2)14(7-5-6-13)9-11(3,4)8-12/h10H,5,7-9H2,1-4H3
InChIKeyPFFPBTZNLOTPFF-UHFFFAOYSA-N
MW261.21 g/mol
LogP3.03
Rot. Bonds6

About 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile

3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile (PubChem CID 64997874) has the molecular formula C11H21BrN2 and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile
PubChem CID64997874
Molecular FormulaC11H21BrN2
Molecular Weight261.21 g/mol
Exact Mass260.09
IUPAC Name3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC(C)(C)CBr
InChIInChI=1S/C11H21BrN2/c1-10(2)14(7-5-6-13)9-11(3,4)8-12/h10H,5,7-9H2,1-4H3
InChIKeyPFFPBTZNLOTPFF-UHFFFAOYSA-N
XLogP3.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 53.03
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)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile (CID 64997874) is 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CC(C)(C)CBr.
What is the InChIKey of 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile?
The InChIKey is PFFPBTZNLOTPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2/c1-10(2)14(7-5-6-13)9-11(3,4)8-12/h10H,5,7-9H2,1-4H3.
What are the key properties of 3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile?
3-[(3-bromo-2,2-dimethylpropyl)-propan-2-ylamino]propanenitrile has a molecular weight of 261.21 g/mol, XLogP of 3.03, 6 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)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 64997874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).