1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine

C15H27N5 — CID 116514213

IUPAC1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine
SMILESCC(C)N(C)CCCC/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C15H27N5/c1-13(2)20(3)12-8-7-11-17-15(19-16)18-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12,16H2,1-3H3,(H2,17,18,19)
InChIKeyVGANKPXUFPFUIP-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.04
Rot. Bonds7

About 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine

1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine (PubChem CID 116514213) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine
PubChem CID116514213
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine
SMILESCC(C)N(C)CCCC/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C15H27N5/c1-13(2)20(3)12-8-7-11-17-15(19-16)18-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12,16H2,1-3H3,(H2,17,18,19)
InChIKeyVGANKPXUFPFUIP-UHFFFAOYSA-N
XLogP2.04
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl-3-phenylguanidine
CID 116511896
1-amino-3-phenyl-2-propylguanidine
CID 116511382
1-amino-2-[2-[cyclopentyl(methyl)amino]ethyl]-3-phenylguanidine
CID 116515292
1-amino-3-phenyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 116515102
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
CID 111542714
1-amino-2-(2,2-dimethylpropyl)-3-phenylguanidine
CID 116513757
1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine
CID 114542427
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
CID 114110145
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
1-amino-2-(5-methylhexan-2-yl)-3-phenylguanidine
CID 116515342

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine (CID 116514213) is 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine is CC(C)N(C)CCCC/N=C(\NN)Nc1ccccc1.
What is the InChIKey of 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine?
The InChIKey is VGANKPXUFPFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1-13(2)20(3)12-8-7-11-17-15(19-16)18-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12,16H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine?
1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine has a molecular weight of 277.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylguanidine is sourced from PubChem (CID 116514213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).