2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile

C13H17N3O3 — CID 82948697

IUPAC2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
SMILESCOCCN(c1ccc([N+](=O)[O-])cc1C#N)C(C)C
InChIInChI=1S/C13H17N3O3/c1-10(2)15(6-7-19-3)13-5-4-12(16(17)18)8-11(13)9-14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJZALTQYULOIOTI-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile

2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile (PubChem CID 82948697) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
PubChem CID82948697
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
SMILESCOCCN(c1ccc([N+](=O)[O-])cc1C#N)C(C)C
InChIInChI=1S/C13H17N3O3/c1-10(2)15(6-7-19-3)13-5-4-12(16(17)18)8-11(13)9-14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyJZALTQYULOIOTI-UHFFFAOYSA-N
XLogP2.33
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
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-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
3-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carbonitrile
CID 82948128
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile (CID 82948697) is 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile is COCCN(c1ccc([N+](=O)[O-])cc1C#N)C(C)C.
What is the InChIKey of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile?
The InChIKey is JZALTQYULOIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(2)15(6-7-19-3)13-5-4-12(16(17)18)8-11(13)9-14/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile?
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 82948697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).