4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile

C15H22BrN3 — CID 82808752

IUPAC4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
SMILESCCCN(CC(C)(C)CN)c1ccc(C#N)cc1Br
InChIInChI=1S/C15H22BrN3/c1-4-7-19(11-15(2,3)10-18)14-6-5-12(9-17)8-13(14)16/h5-6,8H,4,7,10-11,18H2,1-3H3
InChIKeyCQRFSJOCCGKENK-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.52
Rot. Bonds6

About 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile

4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile (PubChem CID 82808752) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
PubChem CID82808752
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
SMILESCCCN(CC(C)(C)CN)c1ccc(C#N)cc1Br
InChIInChI=1S/C15H22BrN3/c1-4-7-19(11-15(2,3)10-18)14-6-5-12(9-17)8-13(14)16/h5-6,8H,4,7,10-11,18H2,1-3H3
InChIKeyCQRFSJOCCGKENK-UHFFFAOYSA-N
XLogP3.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-4-methylbenzonitrile
CID 79662187
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-6-fluorobenzonitrile
CID 79662117
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81051803
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile?
The IUPAC name of 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile (CID 82808752) is 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile is CCCN(CC(C)(C)CN)c1ccc(C#N)cc1Br.
What is the InChIKey of 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile?
The InChIKey is CQRFSJOCCGKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-4-7-19(11-15(2,3)10-18)14-6-5-12(9-17)8-13(14)16/h5-6,8H,4,7,10-11,18H2,1-3H3.
What are the key properties of 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile?
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile has a molecular weight of 324.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile is sourced from PubChem (CID 82808752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).