2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile

C13H15N5O2 — CID 107350737

IUPAC2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
SMILESCCNc1c(CN(CC#N)CC#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c1-2-16-13-11(4-3-5-12(13)18(19)20)10-17(8-6-14)9-7-15/h3-5,16H,2,8-10H2,1H3
InChIKeyLUUYAOWDSVXVRQ-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.88
Rot. Bonds7

About 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile

2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile (PubChem CID 107350737) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
PubChem CID107350737
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
SMILESCCNc1c(CN(CC#N)CC#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2/c1-2-16-13-11(4-3-5-12(13)18(19)20)10-17(8-6-14)9-7-15/h3-5,16H,2,8-10H2,1H3
InChIKeyLUUYAOWDSVXVRQ-UHFFFAOYSA-N
XLogP1.88
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
N-ethyl-2-[[methyl(3-methylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107350896
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
N-ethyl-2-[[methyl(4-methylsulfanylbutan-2-yl)amino]methyl]-6-nitroaniline
CID 107351594

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile (CID 107350737) is 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile is CCNc1c(CN(CC#N)CC#N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile?
The InChIKey is LUUYAOWDSVXVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-2-16-13-11(4-3-5-12(13)18(19)20)10-17(8-6-14)9-7-15/h3-5,16H,2,8-10H2,1H3.
What are the key properties of 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile?
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile has a molecular weight of 273.30 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile is sourced from PubChem (CID 107350737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).