3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile

C10H17BrN2 — CID 64995658

IUPAC3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile
SMILESCC(CBr)CN(CCC#N)C1CC1
InChIInChI=1S/C10H17BrN2/c1-9(7-11)8-13(6-2-5-12)10-3-4-10/h9-10H,2-4,6-8H2,1H3
InChIKeyNTRVTPHHDPJROJ-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.40
Rot. Bonds6

About 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile

3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile (PubChem CID 64995658) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile
PubChem CID64995658
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile
SMILESCC(CBr)CN(CCC#N)C1CC1
InChIInChI=1S/C10H17BrN2/c1-9(7-11)8-13(6-2-5-12)10-3-4-10/h9-10H,2-4,6-8H2,1H3
InChIKeyNTRVTPHHDPJROJ-UHFFFAOYSA-N
XLogP2.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.40
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-methylpropyl)-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile (CID 64995658) is 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile is CC(CBr)CN(CCC#N)C1CC1.
What is the InChIKey of 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile?
The InChIKey is NTRVTPHHDPJROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-9(7-11)8-13(6-2-5-12)10-3-4-10/h9-10H,2-4,6-8H2,1H3.
What are the key properties of 3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile?
3-[(3-bromo-2-methylpropyl)-cyclopropylamino]propanenitrile has a molecular weight of 245.16 g/mol, XLogP of 2.40, 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-methylpropyl)-cyclopropylamino]propanenitrile is sourced from PubChem (CID 64995658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).