1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine

C15H25N5 — CID 116514980

IUPAC1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H25N5/c1-12(2)11-17-15(19-16)18-13-5-7-14(8-6-13)20-9-3-4-10-20/h5-8,12H,3-4,9-11,16H2,1-2H3,(H2,17,18,19)
InChIKeyASGSUBKQTKERDX-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.17
Rot. Bonds4

About 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine

1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine (PubChem CID 116514980) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine
PubChem CID116514980
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC Name1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine
SMILESCC(C)C/N=C(\NN)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H25N5/c1-12(2)11-17-15(19-16)18-13-5-7-14(8-6-13)20-9-3-4-10-20/h5-8,12H,3-4,9-11,16H2,1-2H3,(H2,17,18,19)
InChIKeyASGSUBKQTKERDX-UHFFFAOYSA-N
XLogP2.17
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[4-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]acetamide
CID 116511353
1-amino-2-cyclopropyl-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514981
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
1-amino-3-[3-(dimethylamino)-4-methylphenyl]-2-(2-methylpropyl)guanidine
CID 116516122
N-(5-methylhexan-2-yl)-4-pyrrolidin-1-ylaniline
CID 43732186
N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
1-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179506
2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108951836

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine?
The IUPAC name of 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine (CID 116514980) is 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine.
What is the SMILES notation for 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine?
The canonical SMILES for 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine is CC(C)C/N=C(\NN)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine?
The InChIKey is ASGSUBKQTKERDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-12(2)11-17-15(19-16)18-13-5-7-14(8-6-13)20-9-3-4-10-20/h5-8,12H,3-4,9-11,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine?
1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine has a molecular weight of 275.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-methylpropyl)-3-(4-pyrrolidin-1-ylphenyl)guanidine is sourced from PubChem (CID 116514980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).