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

C14H19N3O — CID 79154209

IUPAC1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cccc(C#CCN)c1
InChIInChI=1S/C14H19N3O/c1-16(2)14(18)17(3)11-13-7-4-6-12(10-13)8-5-9-15/h4,6-7,10H,9,11,15H2,1-3H3
InChIKeyVNBTVVXLQQICBD-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.11
Rot. Bonds2

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

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (PubChem CID 79154209) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
PubChem CID79154209
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cccc(C#CCN)c1
InChIInChI=1S/C14H19N3O/c1-16(2)14(18)17(3)11-13-7-4-6-12(10-13)8-5-9-15/h4,6-7,10H,9,11,15H2,1-3H3
InChIKeyVNBTVVXLQQICBD-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'}

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Related Compounds

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
CID 55008747
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
CID 54993979
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61439785
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
3-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 61466129

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (CID 79154209) is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1cccc(C#CCN)c1.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The InChIKey is VNBTVVXLQQICBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16(2)14(18)17(3)11-13-7-4-6-12(10-13)8-5-9-15/h4,6-7,10H,9,11,15H2,1-3H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
1-[[3-(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-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 79154209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).