3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile

C13H18BrN3 — CID 114380423

IUPAC3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ccc(Br)cc1N)CC(C)C#N
InChIInChI=1S/C13H18BrN3/c1-3-17(8-10(2)7-15)9-11-4-5-12(14)6-13(11)16/h4-6,10H,3,8-9,16H2,1-2H3
InChIKeyLHTWUWIVKCNHKH-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.01
Rot. Bonds5

About 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile

3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 114380423) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID114380423
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1ccc(Br)cc1N)CC(C)C#N
InChIInChI=1S/C13H18BrN3/c1-3-17(8-10(2)7-15)9-11-4-5-12(14)6-13(11)16/h4-6,10H,3,8-9,16H2,1-2H3
InChIKeyLHTWUWIVKCNHKH-UHFFFAOYSA-N
XLogP3.01
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54988129
3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 114380436
3-[[4-amino-2-(trifluoromethyl)phenyl]methyl-ethylamino]-2-methylpropanenitrile
CID 81116637
5-bromo-2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 79712982
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
3-[ethyl(furan-2-ylmethyl)amino]-2-methylpropanenitrile
CID 61423405
5-bromo-2-[[cyclopropylmethyl(propyl)amino]methyl]aniline
CID 79712980
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54943422
2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 61138969
4-[[2-cyanopropyl(ethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274674

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile (CID 114380423) is 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1ccc(Br)cc1N)CC(C)C#N.
What is the InChIKey of 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is LHTWUWIVKCNHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-3-17(8-10(2)7-15)9-11-4-5-12(14)6-13(11)16/h4-6,10H,3,8-9,16H2,1-2H3.
What are the key properties of 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile?
3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 296.21 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 114380423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).