2-(4-phenylbutyl)guanidine

C11H17N3 — CID 11357246

IUPAC2-(4-phenylbutyl)guanidine
SMILESNC(N)=NCCCCc1ccccc1
InChIInChI=1S/C11H17N3/c12-11(13)14-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,12,13,14)
InChIKeyMMNBVOHENPBWSF-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.28
Rot. Bonds5

About 2-(4-phenylbutyl)guanidine

2-(4-phenylbutyl)guanidine (PubChem CID 11357246) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-(4-phenylbutyl)guanidine.

Molecular Properties

Compound Name2-(4-phenylbutyl)guanidine
PubChem CID11357246
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-(4-phenylbutyl)guanidine
SMILESNC(N)=NCCCCc1ccccc1
InChIInChI=1S/C11H17N3/c12-11(13)14-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,12,13,14)
InChIKeyMMNBVOHENPBWSF-UHFFFAOYSA-N
XLogP1.28
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 2-(4-phenylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenethyl Isothiocyanate
CID 16741
Phenformin
CID 8249
3-Iodobenzylguanidine
CID 60860
3-Phenylpropylamine
CID 16259
Phenformin Hydrochloride
CID 13266
Iobenguane I-131
CID 71184
N-(Phenylmethyl)guanidine
CID 16644
Iobenguane I-123
CID 135326
(4-Isothiocyanatobutyl)benzene
CID 124881
3-Phenylpropyl isothiocyanate
CID 75815
Benzenebutanamine
CID 83242
5-Phenylpentyl isothiocyanate
CID 3025718

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutyl)guanidine?
The IUPAC name of 2-(4-phenylbutyl)guanidine (CID 11357246) is 2-(4-phenylbutyl)guanidine.
What is the SMILES notation for 2-(4-phenylbutyl)guanidine?
The canonical SMILES for 2-(4-phenylbutyl)guanidine is NC(N)=NCCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutyl)guanidine?
The InChIKey is MMNBVOHENPBWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c12-11(13)14-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,12,13,14).
What are the key properties of 2-(4-phenylbutyl)guanidine?
2-(4-phenylbutyl)guanidine has a molecular weight of 191.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)guanidine is sourced from PubChem (CID 11357246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).