3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile

C14H17BrN2 — CID 65013488

IUPAC3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
SMILESN#CCCN(CC1(CBr)CC1)c1ccccc1
InChIInChI=1S/C14H17BrN2/c15-11-14(7-8-14)12-17(10-4-9-16)13-5-2-1-3-6-13/h1-3,5-6H,4,7-8,10-12H2
InChIKeyMONTZKMYGHZKPW-UHFFFAOYSA-N
MW293.21 g/mol
LogP3.58
Rot. Bonds6

About 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile

3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile (PubChem CID 65013488) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
PubChem CID65013488
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
SMILESN#CCCN(CC1(CBr)CC1)c1ccccc1
InChIInChI=1S/C14H17BrN2/c15-11-14(7-8-14)12-17(10-4-9-16)13-5-2-1-3-6-13/h1-3,5-6H,4,7-8,10-12H2
InChIKeyMONTZKMYGHZKPW-UHFFFAOYSA-N
XLogP3.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.58
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

3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-[N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanenitrile
CID 116521793
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568

Frequently Asked Questions

What is the IUPAC name of 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile (CID 65013488) is 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile is N#CCCN(CC1(CBr)CC1)c1ccccc1.
What is the InChIKey of 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile?
The InChIKey is MONTZKMYGHZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c15-11-14(7-8-14)12-17(10-4-9-16)13-5-2-1-3-6-13/h1-3,5-6H,4,7-8,10-12H2.
What are the key properties of 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile?
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile has a molecular weight of 293.21 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile is sourced from PubChem (CID 65013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).