3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile

C11H19BrN2 — CID 65013729

IUPAC3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC1(CBr)CC1
InChIInChI=1S/C11H19BrN2/c1-10(2)14(7-3-6-13)9-11(8-12)4-5-11/h10H,3-5,7-9H2,1-2H3
InChIKeyHSLBTTODJWPRNJ-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.79
Rot. Bonds6

About 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile

3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile (PubChem CID 65013729) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile
PubChem CID65013729
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CC1(CBr)CC1
InChIInChI=1S/C11H19BrN2/c1-10(2)14(7-3-6-13)9-11(8-12)4-5-11/h10H,3-5,7-9H2,1-2H3
InChIKeyHSLBTTODJWPRNJ-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.79
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-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile (CID 65013729) is 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CC1(CBr)CC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile?
The InChIKey is HSLBTTODJWPRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c1-10(2)14(7-3-6-13)9-11(8-12)4-5-11/h10H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile?
3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile has a molecular weight of 259.19 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 65013729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).