5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile

C14H18BrN3 — CID 114132670

IUPAC5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile
SMILESCC(CNc1ccc(Br)cc1C#N)N(C)C1CC1
InChIInChI=1S/C14H18BrN3/c1-10(18(2)13-4-5-13)9-17-14-6-3-12(15)7-11(14)8-16/h3,6-7,10,13,17H,4-5,9H2,1-2H3
InChIKeyJQFBJKFNSBJYGV-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.22
Rot. Bonds5

About 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile

5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile (PubChem CID 114132670) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile
PubChem CID114132670
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile
SMILESCC(CNc1ccc(Br)cc1C#N)N(C)C1CC1
InChIInChI=1S/C14H18BrN3/c1-10(18(2)13-4-5-13)9-17-14-6-3-12(15)7-11(14)8-16/h3,6-7,10,13,17H,4-5,9H2,1-2H3
InChIKeyJQFBJKFNSBJYGV-UHFFFAOYSA-N
XLogP3.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
CID 114890736
5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile
CID 114132656
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
CID 114890677
2-[(4-bromo-2-cyanoanilino)methyl]butanoic acid
CID 114890154
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CID 106170818
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
4-[2-[cyclopropyl(methyl)amino]propylamino]pyridine-2-carbonitrile
CID 114132679
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103080726
3-[(4-bromo-2-cyanoanilino)methyl]-5-methylhexanoic acid
CID 114890164

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile (CID 114132670) is 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile is CC(CNc1ccc(Br)cc1C#N)N(C)C1CC1.
What is the InChIKey of 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile?
The InChIKey is JQFBJKFNSBJYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(18(2)13-4-5-13)9-17-14-6-3-12(15)7-11(14)8-16/h3,6-7,10,13,17H,4-5,9H2,1-2H3.
What are the key properties of 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile?
5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile is sourced from PubChem (CID 114132670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).