3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile

C10H19BrN2 — CID 65011723

IUPAC3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile
SMILESCC(C)C(CBr)CN(C)CCC#N
InChIInChI=1S/C10H19BrN2/c1-9(2)10(7-11)8-13(3)6-4-5-12/h9-10H,4,6-8H2,1-3H3
InChIKeyCESQHNXINOUPJO-UHFFFAOYSA-N
MW247.18 g/mol
LogP2.50
Rot. Bonds6

About 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile

3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile (PubChem CID 65011723) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile
PubChem CID65011723
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile
SMILESCC(C)C(CBr)CN(C)CCC#N
InChIInChI=1S/C10H19BrN2/c1-9(2)10(7-11)8-13(3)6-4-5-12/h9-10H,4,6-8H2,1-3H3
InChIKeyCESQHNXINOUPJO-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(bromomethyl)-3-methylbutyl]-N,N,N'-trimethylethane-1,2-diamine
CID 65016819
3-[methyl(4-methylpentyl)amino]propanenitrile
CID 83156286
3-[[2-hydroxy-3-(2-methylpropylamino)propyl]-methylamino]propanenitrile
CID 115474840
3-[2,2-diethoxyethyl(methyl)amino]propanenitrile
CID 63617666
3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
CID 71396739
1-[[[2-(bromomethyl)-3-methylbutyl]-methylamino]methyl]cyclopentan-1-ol
CID 114952421
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
CID 65444022
1-[[[2-(bromomethyl)-3-methylbutyl]-methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416277
3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile
CID 64995233
N-(2-cyanoethyl)-N-methyl-3-[methyl(2-methylpropyl)amino]propanamide
CID 43289053
methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate
CID 65444021
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile (CID 65011723) is 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile is CC(C)C(CBr)CN(C)CCC#N.
What is the InChIKey of 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile?
The InChIKey is CESQHNXINOUPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2/c1-9(2)10(7-11)8-13(3)6-4-5-12/h9-10H,4,6-8H2,1-3H3.
What are the key properties of 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile?
3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile has a molecular weight of 247.18 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-3-methylbutyl]-methylamino]propanenitrile is sourced from PubChem (CID 65011723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).