2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine

C14H23N5O2 — CID 111178156

IUPAC2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCC(C)C
InChIInChI=1S/C14H23N5O2/c1-11(2)10-18-14(15-3)17-9-8-16-12-6-4-5-7-13(12)19(20)21/h4-7,11,16H,8-10H2,1-3H3,(H2,15,17,18)
InChIKeyGJXWPHJDCDJHBU-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.83
Rot. Bonds7

About 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine

2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111178156) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111178156
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCC(C)C
InChIInChI=1S/C14H23N5O2/c1-11(2)10-18-14(15-3)17-9-8-16-12-6-4-5-7-13(12)19(20)21/h4-7,11,16H,8-10H2,1-3H3,(H2,15,17,18)
InChIKeyGJXWPHJDCDJHBU-UHFFFAOYSA-N
XLogP1.83
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111236106
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852290
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111902081
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111261674

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111178156) is 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is GJXWPHJDCDJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-11(2)10-18-14(15-3)17-9-8-16-12-6-4-5-7-13(12)19(20)21/h4-7,11,16H,8-10H2,1-3H3,(H2,15,17,18).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 293.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111178156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).