3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile

C12H14BrN3O2 — CID 114381576

IUPAC3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O2/c1-2-15(7-3-6-14)9-10-4-5-11(13)8-12(10)16(17)18/h4-5,8H,2-3,7,9H2,1H3
InChIKeyRRNALLATDZIZHG-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.09
Rot. Bonds6

About 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile

3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile (PubChem CID 114381576) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
PubChem CID114381576
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O2/c1-2-15(7-3-6-14)9-10-4-5-11(13)8-12(10)16(17)18/h4-5,8H,2-3,7,9H2,1H3
InChIKeyRRNALLATDZIZHG-UHFFFAOYSA-N
XLogP3.09
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
CID 114381594
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
CID 55243812
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
CID 107081827
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile (CID 114381576) is 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile is CCN(CCC#N)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile?
The InChIKey is RRNALLATDZIZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-2-15(7-3-6-14)9-10-4-5-11(13)8-12(10)16(17)18/h4-5,8H,2-3,7,9H2,1H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile?
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile has a molecular weight of 312.17 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile is sourced from PubChem (CID 114381576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).