2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile

C16H22N4O2 — CID 133417367

IUPAC2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile
SMILESCC(C)CN1CCC[C@H]1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H22N4O2/c1-12(2)11-19-7-3-4-15(19)10-18-16-6-5-14(20(21)22)8-13(16)9-17/h5-6,8,12,15,18H,3-4,7,10-11H2,1-2H3/t15-/m0/s1
InChIKeyJSLQOODIXFCXPT-HNNXBMFYSA-N
MW302.38 g/mol
LogP3.00
Rot. Bonds6

About 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile

2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile (PubChem CID 133417367) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile
PubChem CID133417367
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile
SMILESCC(C)CN1CCC[C@H]1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H22N4O2/c1-12(2)11-19-7-3-4-15(19)10-18-16-6-5-14(20(21)22)8-13(16)9-17/h5-6,8,12,15,18H,3-4,7,10-11H2,1-2H3/t15-/m0/s1
InChIKeyJSLQOODIXFCXPT-HNNXBMFYSA-N
XLogP3.00
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.00
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

2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
3-methyl-N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-5-nitropyridin-2-amine
CID 133417515
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
2-(2-cyano-4-nitroanilino)-N-(cyclopropylmethyl)acetamide
CID 133441782
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
CID 79956477
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile (CID 133417367) is 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile is CC(C)CN1CCC[C@H]1CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile?
The InChIKey is JSLQOODIXFCXPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(2)11-19-7-3-4-15(19)10-18-16-6-5-14(20(21)22)8-13(16)9-17/h5-6,8,12,15,18H,3-4,7,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile?
2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 133417367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).