3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile

C12H21BrN2 — CID 65003288

IUPAC3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC1(CBr)CCCC1
InChIInChI=1S/C12H21BrN2/c1-2-15(9-5-8-14)11-12(10-13)6-3-4-7-12/h2-7,9-11H2,1H3
InChIKeyZATPRZMJRNTUJJ-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.18
Rot. Bonds6

About 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile

3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile (PubChem CID 65003288) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile
PubChem CID65003288
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC1(CBr)CCCC1
InChIInChI=1S/C12H21BrN2/c1-2-15(9-5-8-14)11-12(10-13)6-3-4-7-12/h2-7,9-11H2,1H3
InChIKeyZATPRZMJRNTUJJ-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.18
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-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethylpropan-1-amine
CID 65002069
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethylethanamine
CID 65010072
3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile
CID 65013729
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65001962
N'-[[1-(bromomethyl)cyclohexyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 65002076
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
CID 65004646
N-[[1-(bromomethyl)cyclobutyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65009142
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 65010133
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 65002423
N-benzyl-N-[[1-(bromomethyl)cyclohexyl]methyl]ethanamine
CID 65001960
1-[[1-(bromomethyl)cyclobutyl]methyl-ethylamino]-2-methylpropan-2-ol
CID 79390593
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile (CID 65003288) is 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile is CCN(CCC#N)CC1(CBr)CCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile?
The InChIKey is ZATPRZMJRNTUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-2-15(9-5-8-14)11-12(10-13)6-3-4-7-12/h2-7,9-11H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile?
3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile has a molecular weight of 273.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclopentyl]methyl-ethylamino]propanenitrile is sourced from PubChem (CID 65003288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).