3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea

C12H17N3O2 — CID 82739651

IUPAC3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea
SMILESCN(C(=O)Nc1cccc(N)c1)C1CCOC1
InChIInChI=1S/C12H17N3O2/c1-15(11-5-6-17-8-11)12(16)14-10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8,13H2,1H3,(H,14,16)
InChIKeyPZIOXZMMOHXTPU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.52
Rot. Bonds2

About 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea

3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea (PubChem CID 82739651) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea
PubChem CID82739651
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea
SMILESCN(C(=O)Nc1cccc(N)c1)C1CCOC1
InChIInChI=1S/C12H17N3O2/c1-15(11-5-6-17-8-11)12(16)14-10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8,13H2,1H3,(H,14,16)
InChIKeyPZIOXZMMOHXTPU-UHFFFAOYSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2-[methyl(oxan-4-yl)amino]propanamide
CID 43610700
2-[3-[[methyl(oxan-4-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345726
3-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)propanamide
CID 82740888
(E)-3-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)prop-2-enamide
CID 82738879
4-amino-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82740644
3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742039
3-[4-[1-(ethylamino)ethyl]phenyl]-1-methyl-1-(oxolan-3-yl)urea
CID 82730912
3-(3-aminophenyl)-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 63701302
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
3-methyl-4-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742596
3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea
CID 154752262
N-[3-(aminomethyl)phenyl]-3-[methyl(oxolan-3-yl)amino]propanamide
CID 82732203

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea?
The IUPAC name of 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea (CID 82739651) is 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea.
What is the SMILES notation for 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea?
The canonical SMILES for 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea is CN(C(=O)Nc1cccc(N)c1)C1CCOC1.
What is the InChIKey of 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea?
The InChIKey is PZIOXZMMOHXTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15(11-5-6-17-8-11)12(16)14-10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8,13H2,1H3,(H,14,16).
What are the key properties of 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea?
3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea has a molecular weight of 235.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea is sourced from PubChem (CID 82739651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).