2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile

C11H13N3O2 — CID 84598222

IUPAC2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
SMILESCc1ccc(C(C)NCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2/c1-8-3-4-10(7-11(8)14(15)16)9(2)13-6-5-12/h3-4,7,9,13H,6H2,1-2H3
InChIKeyCXWVBJBODJHDGR-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.08
Rot. Bonds4

About 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile

2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile (PubChem CID 84598222) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
PubChem CID84598222
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
SMILESCc1ccc(C(C)NCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2/c1-8-3-4-10(7-11(8)14(15)16)9(2)13-6-5-12/h3-4,7,9,13H,6H2,1-2H3
InChIKeyCXWVBJBODJHDGR-UHFFFAOYSA-N
XLogP2.08
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422
1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270051
CID 158735382
CID 158735382

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile?
The IUPAC name of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile (CID 84598222) is 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile?
The canonical SMILES for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile is Cc1ccc(C(C)NCC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile?
The InChIKey is CXWVBJBODJHDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-3-4-10(7-11(8)14(15)16)9(2)13-6-5-12/h3-4,7,9,13H,6H2,1-2H3.
What are the key properties of 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile?
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile has a molecular weight of 219.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile is sourced from PubChem (CID 84598222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).