3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea

C13H21N3O — CID 43469114

IUPAC3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea
SMILESCCC(C)N(CC)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-4-10(3)16(5-2)13(17)15-12-8-6-11(14)7-9-12/h6-10H,4-5,14H2,1-3H3,(H,15,17)
InChIKeySZYIIPJZZNBIDK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.92
Rot. Bonds4

About 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea

3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea (PubChem CID 43469114) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea
PubChem CID43469114
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea
SMILESCCC(C)N(CC)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-4-10(3)16(5-2)13(17)15-12-8-6-11(14)7-9-12/h6-10H,4-5,14H2,1-3H3,(H,15,17)
InChIKeySZYIIPJZZNBIDK-UHFFFAOYSA-N
XLogP2.92
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

3-(4-aminophenyl)-1-methyl-1-propan-2-ylurea
CID 43469006
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 61192789
3-(4-aminophenyl)-1,1-dipropylurea
CID 43468918
N-(4-aminophenyl)-3-(diethylamino)butanamide
CID 57129481
3-(4-acetylphenyl)-1-ethyl-1-propan-2-ylurea
CID 61346463
1-butan-2-yl-3-(4-butan-2-ylphenyl)-1-propylurea
CID 142110779
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
N-(4-aminophenyl)-2-(diethylamino)-3-methylbutanamide
CID 82224626
3-(4-aminophenyl)-1-ethyl-1-(2-methoxyethyl)urea
CID 54948448
N-(4-aminophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263037
1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea
CID 63836426
N-(4-aminophenyl)-2-[bis(2-methylpropyl)amino]butanamide
CID 82224572

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea?
The IUPAC name of 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea (CID 43469114) is 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea.
What is the SMILES notation for 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea?
The canonical SMILES for 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea is CCC(C)N(CC)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea?
The InChIKey is SZYIIPJZZNBIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-10(3)16(5-2)13(17)15-12-8-6-11(14)7-9-12/h6-10H,4-5,14H2,1-3H3,(H,15,17).
What are the key properties of 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea?
3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea has a molecular weight of 235.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea is sourced from PubChem (CID 43469114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).