1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea

C14H19N3O — CID 79154097

IUPAC1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C14H19N3O/c1-16(2)14(18)17(3)11-13-8-6-12(7-9-13)5-4-10-15/h6-9H,10-11,15H2,1-3H3
InChIKeyHGVIFYNOAYIHPB-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.11
Rot. Bonds2

About 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea

1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (PubChem CID 79154097) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
PubChem CID79154097
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C14H19N3O/c1-16(2)14(18)17(3)11-13-8-6-12(7-9-13)5-4-10-15/h6-9H,10-11,15H2,1-3H3
InChIKeyHGVIFYNOAYIHPB-UHFFFAOYSA-N
XLogP1.11
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea 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

1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 79161452
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-cyclopropyl-N-methylpropanamide
CID 83149693
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969418
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 81061798
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
4-(3-aminoprop-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385792
2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484871
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246214
3-[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]prop-2-yn-1-amine
CID 63838644

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (CID 79154097) is 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1ccc(C#CCN)cc1.
What is the InChIKey of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The InChIKey is HGVIFYNOAYIHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16(2)14(18)17(3)11-13-8-6-12(7-9-13)5-4-10-15/h6-9H,10-11,15H2,1-3H3.
What are the key properties of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea has a molecular weight of 245.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 79154097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).