N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide

C19H31N3O2 — CID 10268542

IUPACN'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide
SMILESCCC/C(=N\c1ccc([N+](=O)[O-])cc1C)N(CC(C)C)CC(C)C
InChIInChI=1S/C19H31N3O2/c1-7-8-19(21(12-14(2)3)13-15(4)5)20-18-10-9-17(22(23)24)11-16(18)6/h9-11,14-15H,7-8,12-13H2,1-6H3/b20-19+
InChIKeyWIQJAKNVORECMQ-FMQUCBEESA-N
MW333.48 g/mol
LogP5.35
Rot. Bonds8

About N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide

N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide (PubChem CID 10268542) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide.

Molecular Properties

Compound NameN'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide
PubChem CID10268542
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC NameN'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide
SMILESCCC/C(=N\c1ccc([N+](=O)[O-])cc1C)N(CC(C)C)CC(C)C
InChIInChI=1S/C19H31N3O2/c1-7-8-19(21(12-14(2)3)13-15(4)5)20-18-10-9-17(22(23)24)11-16(18)6/h9-11,14-15H,7-8,12-13H2,1-6H3/b20-19+
InChIKeyWIQJAKNVORECMQ-FMQUCBEESA-N
XLogP5.35
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174447038
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine
CID 59121934
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
2-[4-(2-hydroxy-4-nitrophenyl)iminopentan-2-ylideneamino]-5-nitrophenol
CID 101422074
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide?
The IUPAC name of N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide (CID 10268542) is N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide.
What is the SMILES notation for N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide?
The canonical SMILES for N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide is CCC/C(=N\c1ccc([N+](=O)[O-])cc1C)N(CC(C)C)CC(C)C.
What is the InChIKey of N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide?
The InChIKey is WIQJAKNVORECMQ-FMQUCBEESA-N. The full InChI is InChI=1S/C19H31N3O2/c1-7-8-19(21(12-14(2)3)13-15(4)5)20-18-10-9-17(22(23)24)11-16(18)6/h9-11,14-15H,7-8,12-13H2,1-6H3/b20-19+.
What are the key properties of N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide?
N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide has a molecular weight of 333.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-4-nitrophenyl)-N,N-bis(2-methylpropyl)butanimidamide is sourced from PubChem (CID 10268542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).