1-butyl-2-methyl-1-phenylguanidine

C12H19N3 — CID 64586951

IUPAC1-butyl-2-methyl-1-phenylguanidine
SMILESCCCCN(/C(N)=N/C)c1ccccc1
InChIInChI=1S/C12H19N3/c1-3-4-10-15(12(13)14-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,13,14)
InChIKeyLNMSLISPVCUBAC-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.24
Rot. Bonds4

About 1-butyl-2-methyl-1-phenylguanidine

1-butyl-2-methyl-1-phenylguanidine (PubChem CID 64586951) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 1-butyl-2-methyl-1-phenylguanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-1-phenylguanidine
PubChem CID64586951
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name1-butyl-2-methyl-1-phenylguanidine
SMILESCCCCN(/C(N)=N/C)c1ccccc1
InChIInChI=1S/C12H19N3/c1-3-4-10-15(12(13)14-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,13,14)
InChIKeyLNMSLISPVCUBAC-UHFFFAOYSA-N
XLogP2.24
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

O-ethyl N-butyl-N-phenylcarbamothioate
CID 154107211
N-butyl-N-phenylprop-2-enamide
CID 43619884
N-butyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-phenylbutanamide
CID 77047541
octyl(phenyl)carbamic acid
CID 54301990
(2S)-2-amino-N-butyl-N-phenylpentanamide
CID 107569866
3-amino-N-butyl-3-methyl-N-phenylbutanamide
CID 64678131
N-butyl-2,2,2-trichloro-N-phenylacetamide
CID 17256799
3-(N-butylanilino)propanamide
CID 63172183
N-butyl-2,2-dichloro-N-phenylacetamide
CID 4539736
3-amino-1-butyl-2-(2-methylpropyl)-1-phenylguanidine
CID 116515566
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-1-phenylguanidine?
The IUPAC name of 1-butyl-2-methyl-1-phenylguanidine (CID 64586951) is 1-butyl-2-methyl-1-phenylguanidine.
What is the SMILES notation for 1-butyl-2-methyl-1-phenylguanidine?
The canonical SMILES for 1-butyl-2-methyl-1-phenylguanidine is CCCCN(/C(N)=N/C)c1ccccc1.
What is the InChIKey of 1-butyl-2-methyl-1-phenylguanidine?
The InChIKey is LNMSLISPVCUBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-3-4-10-15(12(13)14-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,13,14).
What are the key properties of 1-butyl-2-methyl-1-phenylguanidine?
1-butyl-2-methyl-1-phenylguanidine has a molecular weight of 205.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-1-phenylguanidine is sourced from PubChem (CID 64586951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).