3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea

C14H23N3O — CID 61340181

IUPAC3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C14H23N3O/c1-4-5-10-17(3)14(18)16-13-8-6-12(7-9-13)11(2)15/h6-9,11H,4-5,10,15H2,1-3H3,(H,16,18)
InChIKeyWYSBKPPYTISGPA-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.97
Rot. Bonds5

About 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea

3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea (PubChem CID 61340181) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea
PubChem CID61340181
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C14H23N3O/c1-4-5-10-17(3)14(18)16-13-8-6-12(7-9-13)11(2)15/h6-9,11H,4-5,10,15H2,1-3H3,(H,16,18)
InChIKeyWYSBKPPYTISGPA-UHFFFAOYSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(1-aminoethyl)phenyl]-1-methyl-1-pentylurea
CID 61341488
1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
CID 108875324
3-(4-iodophenyl)-1-methyl-1-pentylurea
CID 3866237
3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 61341512
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 61342243
3-(4-acetylphenyl)-1-methyl-1-pentylurea
CID 61347403
N-[4-(1-aminoethyl)phenyl]nonanamide
CID 65449674
1-butyl-1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 112824402
1-[2-(dimethylamino)ethyl]-3-[4-(1-hydroxyethyl)phenyl]-1-methylurea
CID 63699163
1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914130
N-butyl-N,2,2-trimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108966504
ethyl (Z)-3-[4-[[butyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433430

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea (CID 61340181) is 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea is CCCCN(C)C(=O)Nc1ccc(C(C)N)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea?
The InChIKey is WYSBKPPYTISGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-5-10-17(3)14(18)16-13-8-6-12(7-9-13)11(2)15/h6-9,11H,4-5,10,15H2,1-3H3,(H,16,18).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea?
3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea has a molecular weight of 249.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea is sourced from PubChem (CID 61340181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).