2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile

C17H18N4O2 — CID 96997803

IUPAC2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
SMILESCN(C)[C@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1
InChIInChI=1S/C17H18N4O2/c1-20(2)17(13-7-4-3-5-8-13)12-19-15-9-6-10-16(21(22)23)14(15)11-18/h3-10,17,19H,12H2,1-2H3/t17-/m1/s1
InChIKeyXVMGJVMFVGRKSF-QGZVFWFLSA-N
MW310.36 g/mol
LogP3.18
Rot. Bonds6

About 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile

2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile (PubChem CID 96997803) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
PubChem CID96997803
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
SMILESCN(C)[C@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1
InChIInChI=1S/C17H18N4O2/c1-20(2)17(13-7-4-3-5-8-13)12-19-15-9-6-10-16(21(22)23)14(15)11-18/h3-10,17,19H,12H2,1-2H3/t17-/m1/s1
InChIKeyXVMGJVMFVGRKSF-QGZVFWFLSA-N
XLogP3.18
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
CID 42909444
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
N,N-dimethyl-N'-(6-methyl-5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 133361606
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(2-nitrophenyl)acetamide
CID 27230247
2-nitro-6-sulfanylbenzonitrile
CID 150896521
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
CID 55754136
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile?
The IUPAC name of 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile (CID 96997803) is 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile?
The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile is CN(C)[C@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile?
The InChIKey is XVMGJVMFVGRKSF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20(2)17(13-7-4-3-5-8-13)12-19-15-9-6-10-16(21(22)23)14(15)11-18/h3-10,17,19H,12H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile?
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile has a molecular weight of 310.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile is sourced from PubChem (CID 96997803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).