1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea

C13H19N3O — CID 114100683

IUPAC1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea
SMILESCCC1(CNC(=O)Nc2ccc(N)cc2)CC1
InChIInChI=1S/C13H19N3O/c1-2-13(7-8-13)9-15-12(17)16-11-5-3-10(14)4-6-11/h3-6H,2,7-9,14H2,1H3,(H2,15,16,17)
InChIKeyDLASDNRXBWBBQK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.58
Rot. Bonds4

About 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea

1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea (PubChem CID 114100683) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea
PubChem CID114100683
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea
SMILESCCC1(CNC(=O)Nc2ccc(N)cc2)CC1
InChIInChI=1S/C13H19N3O/c1-2-13(7-8-13)9-15-12(17)16-11-5-3-10(14)4-6-11/h3-6H,2,7-9,14H2,1H3,(H2,15,16,17)
InChIKeyDLASDNRXBWBBQK-UHFFFAOYSA-N
XLogP2.58
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-[(1-ethylcyclopentyl)methyl]acetamide;hydrochloride
CID 119812218
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea
CID 113313693
2-(4-aminophenyl)-N-[(1-ethylcyclobutyl)methyl]acetamide;hydrochloride
CID 119782137
1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
1-[4-(ethoxymethyl)phenyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573311
4-amino-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103813045
2-(5-amino-2-pyridinyl)-N-[(1-ethylcyclopropyl)methyl]acetamide
CID 114094154
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
1-(4-aminophenyl)-3-[2-(carbamoylamino)ethyl]urea
CID 83121373
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea (CID 114100683) is 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea is CCC1(CNC(=O)Nc2ccc(N)cc2)CC1.
What is the InChIKey of 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea?
The InChIKey is DLASDNRXBWBBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-13(7-8-13)9-15-12(17)16-11-5-3-10(14)4-6-11/h3-6H,2,7-9,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea?
1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea has a molecular weight of 233.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[(1-ethylcyclopropyl)methyl]urea is sourced from PubChem (CID 114100683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).