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

C15H25N5O2 — CID 110977745

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCC(C)C
InChIInChI=1S/C15H25N5O2/c1-12(2)8-9-18-15(16-3)19-11-10-17-13-6-4-5-7-14(13)20(21)22/h4-7,12,17H,8-11H2,1-3H3,(H2,16,18,19)
InChIKeyHIEWVFSRSMFSMI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.22
Rot. Bonds8

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

2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 110977745) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID110977745
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCC(C)C
InChIInChI=1S/C15H25N5O2/c1-12(2)8-9-18-15(16-3)19-11-10-17-13-6-4-5-7-14(13)20(21)22/h4-7,12,17H,8-11H2,1-3H3,(H2,16,18,19)
InChIKeyHIEWVFSRSMFSMI-UHFFFAOYSA-N
XLogP2.22
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.22
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-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
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
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111850452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine (CID 110977745) is 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is HIEWVFSRSMFSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-12(2)8-9-18-15(16-3)19-11-10-17-13-6-4-5-7-14(13)20(21)22/h4-7,12,17H,8-11H2,1-3H3,(H2,16,18,19).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 307.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 110977745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).