1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine

C13H21N5 — CID 106026185

IUPAC1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine
SMILESCN1CCCC1C/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C13H21N5/c1-18-9-5-8-12(18)10-15-13(17-14)16-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3,(H2,15,16,17)
InChIKeyAVPXIDTXVCSGAP-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.01
Rot. Bonds3

About 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine

1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine (PubChem CID 106026185) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine
PubChem CID106026185
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine
SMILESCN1CCCC1C/N=C(\NN)Nc1ccccc1
InChIInChI=1S/C13H21N5/c1-18-9-5-8-12(18)10-15-13(17-14)16-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3,(H2,15,16,17)
InChIKeyAVPXIDTXVCSGAP-UHFFFAOYSA-N
XLogP1.01
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181
1-amino-2-[(2,2-dimethylcyclopropyl)methyl]-3-phenylguanidine
CID 114110145
2-[(1-methylpyrrolidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine
CID 111599414
1-amino-2-[(4-methylcyclohexyl)methyl]-3-phenylguanidine
CID 116515017
1-amino-3-phenyl-2-(thian-2-ylmethyl)guanidine
CID 116515930
1-amino-3-phenyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 116515102
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
1-amino-2-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylguanidine
CID 116515206
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
1-amino-2-[2-[cyclopentyl(methyl)amino]ethyl]-3-phenylguanidine
CID 116515292
1-amino-3-phenyl-2-propylguanidine
CID 116511382
1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine
CID 116514258

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine (CID 106026185) is 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine is CN1CCCC1C/N=C(\NN)Nc1ccccc1.
What is the InChIKey of 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine?
The InChIKey is AVPXIDTXVCSGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-18-9-5-8-12(18)10-15-13(17-14)16-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine?
1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine has a molecular weight of 247.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine is sourced from PubChem (CID 106026185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).