1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea

C13H21N3O — CID 55174910

IUPAC1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)C(C)CCN)c1
InChIInChI=1S/C13H21N3O/c1-10-5-4-6-12(9-10)15-13(17)16(3)11(2)7-8-14/h4-6,9,11H,7-8,14H2,1-3H3,(H,15,17)
InChIKeyVKKSIYNKMURRKX-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.20
Rot. Bonds4

About 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea

1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea (PubChem CID 55174910) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea
PubChem CID55174910
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)C(C)CCN)c1
InChIInChI=1S/C13H21N3O/c1-10-5-4-6-12(9-10)15-13(17)16(3)11(2)7-8-14/h4-6,9,11H,7-8,14H2,1-3H3,(H,15,17)
InChIKeyVKKSIYNKMURRKX-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067
N-(4-aminobutan-2-yl)-N-methyl-2-(3-methylphenyl)acetamide
CID 63225559
1-(2-aminoethyl)-1-ethyl-3-(3-methylphenyl)urea
CID 61348548
1-(3-aminopropyl)-3-(3-methylphenyl)-1-propan-2-ylurea
CID 43137073
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
2-[(2-aminoacetyl)-[(3-methylphenyl)carbamoyl]amino]propanoic acid
CID 170308811
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
N-(3-aminopropyl)-N-[(3-methylphenyl)carbamoyl]formamide
CID 108887986

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea (CID 55174910) is 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)C(C)CCN)c1.
What is the InChIKey of 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is VKKSIYNKMURRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-5-4-6-12(9-10)15-13(17)16(3)11(2)7-8-14/h4-6,9,11H,7-8,14H2,1-3H3,(H,15,17).
What are the key properties of 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea?
1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 235.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutan-2-yl)-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 55174910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).