2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine

C16H26N4O2 — CID 111580397

IUPAC2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O2/c1-13(2)7-4-5-10-18-16(17-3)19-12-14-8-6-9-15(11-14)20(21)22/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3,(H2,17,18,19)
InChIKeyDHCCRNDZNFTIAL-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.09
Rot. Bonds8

About 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine

2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111580397) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111580397
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O2/c1-13(2)7-4-5-10-18-16(17-3)19-12-14-8-6-9-15(11-14)20(21)22/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3,(H2,17,18,19)
InChIKeyDHCCRNDZNFTIAL-UHFFFAOYSA-N
XLogP3.09
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111641750
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827
1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine (CID 111580397) is 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCCCCC(C)C)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is DHCCRNDZNFTIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-13(2)7-4-5-10-18-16(17-3)19-12-14-8-6-9-15(11-14)20(21)22/h6,8-9,11,13H,4-5,7,10,12H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine?
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 306.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).