1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine

C16H28N4 — CID 110943546

IUPAC1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
SMILESCCC(C)N/C(=N\C)NCC(C)N(C)c1ccccc1
InChIInChI=1S/C16H28N4/c1-6-13(2)19-16(17-4)18-12-14(3)20(5)15-10-8-7-9-11-15/h7-11,13-14H,6,12H2,1-5H3,(H2,17,18,19)
InChIKeyYZQAPDDUTPIDSW-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.47
Rot. Bonds6

About 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine

1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine (PubChem CID 110943546) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
PubChem CID110943546
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
SMILESCCC(C)N/C(=N\C)NCC(C)N(C)c1ccccc1
InChIInChI=1S/C16H28N4/c1-6-13(2)19-16(17-4)18-12-14(3)20(5)15-10-8-7-9-11-15/h7-11,13-14H,6,12H2,1-5H3,(H2,17,18,19)
InChIKeyYZQAPDDUTPIDSW-UHFFFAOYSA-N
XLogP2.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(N-methylanilino)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126318
1,2-dimethyl-3-[2-(N-methylanilino)propyl]guanidine
CID 75493772
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110998033
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345870
1-(2-methoxyethyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110939715
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 109408317
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111605188
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 111693852
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351024
2-methyl-1-[2-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192223
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
2-methyl-1-[2-(N-methylanilino)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584771

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine (CID 110943546) is 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine is CCC(C)N/C(=N\C)NCC(C)N(C)c1ccccc1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine?
The InChIKey is YZQAPDDUTPIDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-6-13(2)19-16(17-4)18-12-14(3)20(5)15-10-8-7-9-11-15/h7-11,13-14H,6,12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine?
1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine has a molecular weight of 276.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[2-(N-methylanilino)propyl]guanidine is sourced from PubChem (CID 110943546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).