2-(2-anilino-3-methylbutyl)-1-butylguanidine

C16H28N4 — CID 111041023

IUPAC2-(2-anilino-3-methylbutyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CC(Nc1ccccc1)C(C)C
InChIInChI=1S/C16H28N4/c1-4-5-11-18-16(17)19-12-15(13(2)3)20-14-9-7-6-8-10-14/h6-10,13,15,20H,4-5,11-12H2,1-3H3,(H3,17,18,19)
InChIKeyGMBBBKQSKDPOBB-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.83
Rot. Bonds8

About 2-(2-anilino-3-methylbutyl)-1-butylguanidine

2-(2-anilino-3-methylbutyl)-1-butylguanidine (PubChem CID 111041023) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-(2-anilino-3-methylbutyl)-1-butylguanidine.

Molecular Properties

Compound Name2-(2-anilino-3-methylbutyl)-1-butylguanidine
PubChem CID111041023
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-(2-anilino-3-methylbutyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CC(Nc1ccccc1)C(C)C
InChIInChI=1S/C16H28N4/c1-4-5-11-18-16(17)19-12-15(13(2)3)20-14-9-7-6-8-10-14/h6-10,13,15,20H,4-5,11-12H2,1-3H3,(H3,17,18,19)
InChIKeyGMBBBKQSKDPOBB-UHFFFAOYSA-N
XLogP2.83
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-(2-anilino-3-methylbutyl)guanidine;hydroiodide
CID 110915972
1-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030277
1-butyl-2-[2-(N-methylanilino)propyl]guanidine
CID 111056401
1-butyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058198
1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111081849
1-butyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097623
1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684162
2-(2-anilino-3-methylbutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895621
1-butyl-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]guanidine
CID 111027514
2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
CID 111799965
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-3-methylbutyl)-1-butylguanidine?
The IUPAC name of 2-(2-anilino-3-methylbutyl)-1-butylguanidine (CID 111041023) is 2-(2-anilino-3-methylbutyl)-1-butylguanidine.
What is the SMILES notation for 2-(2-anilino-3-methylbutyl)-1-butylguanidine?
The canonical SMILES for 2-(2-anilino-3-methylbutyl)-1-butylguanidine is CCCCN/C(N)=N/CC(Nc1ccccc1)C(C)C.
What is the InChIKey of 2-(2-anilino-3-methylbutyl)-1-butylguanidine?
The InChIKey is GMBBBKQSKDPOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-4-5-11-18-16(17)19-12-15(13(2)3)20-14-9-7-6-8-10-14/h6-10,13,15,20H,4-5,11-12H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-(2-anilino-3-methylbutyl)-1-butylguanidine?
2-(2-anilino-3-methylbutyl)-1-butylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-3-methylbutyl)-1-butylguanidine is sourced from PubChem (CID 111041023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).