1-amino-2-methyl-3-(3-phenylbutyl)guanidine

C12H20N4 — CID 116510927

IUPAC1-amino-2-methyl-3-(3-phenylbutyl)guanidine
SMILESC/N=C(\NN)NCCC(C)c1ccccc1
InChIInChI=1S/C12H20N4/c1-10(11-6-4-3-5-7-11)8-9-15-12(14-2)16-13/h3-7,10H,8-9,13H2,1-2H3,(H2,14,15,16)
InChIKeyGENGOSQEEGWSPK-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.22
Rot. Bonds4

About 1-amino-2-methyl-3-(3-phenylbutyl)guanidine

1-amino-2-methyl-3-(3-phenylbutyl)guanidine (PubChem CID 116510927) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-amino-2-methyl-3-(3-phenylbutyl)guanidine.

Molecular Properties

Compound Name1-amino-2-methyl-3-(3-phenylbutyl)guanidine
PubChem CID116510927
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name1-amino-2-methyl-3-(3-phenylbutyl)guanidine
SMILESC/N=C(\NN)NCCC(C)c1ccccc1
InChIInChI=1S/C12H20N4/c1-10(11-6-4-3-5-7-11)8-9-15-12(14-2)16-13/h3-7,10H,8-9,13H2,1-2H3,(H2,14,15,16)
InChIKeyGENGOSQEEGWSPK-UHFFFAOYSA-N
XLogP1.22
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-butyl-3-(3-phenylbutyl)guanidine
CID 116515165
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111894278
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111217416
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
N-(3-phenylbutyl)benzamide
CID 62403316
1-amino-N-(3-phenylbutyl)cyclopropane-1-carboxamide
CID 65464091
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-3-(3-phenylbutyl)guanidine?
The IUPAC name of 1-amino-2-methyl-3-(3-phenylbutyl)guanidine (CID 116510927) is 1-amino-2-methyl-3-(3-phenylbutyl)guanidine.
What is the SMILES notation for 1-amino-2-methyl-3-(3-phenylbutyl)guanidine?
The canonical SMILES for 1-amino-2-methyl-3-(3-phenylbutyl)guanidine is C/N=C(\NN)NCCC(C)c1ccccc1.
What is the InChIKey of 1-amino-2-methyl-3-(3-phenylbutyl)guanidine?
The InChIKey is GENGOSQEEGWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-10(11-6-4-3-5-7-11)8-9-15-12(14-2)16-13/h3-7,10H,8-9,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-2-methyl-3-(3-phenylbutyl)guanidine?
1-amino-2-methyl-3-(3-phenylbutyl)guanidine has a molecular weight of 220.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-3-(3-phenylbutyl)guanidine is sourced from PubChem (CID 116510927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).