3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

C14H18BrN3 — CID 65013487

IUPAC3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)CC1(CBr)CC1
InChIInChI=1S/C14H18BrN3/c15-11-14(4-5-14)12-18(8-2-6-16)10-13-3-1-7-17-9-13/h1,3,7,9H,2,4-5,8,10-12H2
InChIKeySEBAMKCEZYUXAU-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.97
Rot. Bonds7

About 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 65013487) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID65013487
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)CC1(CBr)CC1
InChIInChI=1S/C14H18BrN3/c15-11-14(4-5-14)12-18(8-2-6-16)10-13-3-1-7-17-9-13/h1,3,7,9H,2,4-5,8,10-12H2
InChIKeySEBAMKCEZYUXAU-UHFFFAOYSA-N
XLogP2.97
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64758935
3-[2-(cyclopropylamino)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61386099
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626812

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile (CID 65013487) is 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)CC1(CBr)CC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is SEBAMKCEZYUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c15-11-14(4-5-14)12-18(8-2-6-16)10-13-3-1-7-17-9-13/h1,3,7,9H,2,4-5,8,10-12H2.
What are the key properties of 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 308.22 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 65013487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).