3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea

C15H25N3O — CID 61339685

IUPAC3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea
SMILESCC(N)c1cccc(NC(=O)N(C)C(C)C(C)C)c1
InChIInChI=1S/C15H25N3O/c1-10(2)12(4)18(5)15(19)17-14-8-6-7-13(9-14)11(3)16/h6-12H,16H2,1-5H3,(H,17,19)
InChIKeyPNQDAJRNKKIMJZ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.21
Rot. Bonds4

About 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea

3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea (PubChem CID 61339685) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea
PubChem CID61339685
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea
SMILESCC(N)c1cccc(NC(=O)N(C)C(C)C(C)C)c1
InChIInChI=1S/C15H25N3O/c1-10(2)12(4)18(5)15(19)17-14-8-6-7-13(9-14)11(3)16/h6-12H,16H2,1-5H3,(H,17,19)
InChIKeyPNQDAJRNKKIMJZ-UHFFFAOYSA-N
XLogP3.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
2-[3-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345591
3-[3-(1-aminoethyl)phenyl]-1,1-bis(2-methoxyethyl)urea
CID 61418847
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 61340772
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
3-[3-(1-aminoethyl)phenyl]-1-(cyclopropylmethyl)-1-ethylurea
CID 63939898
N-[3-(1-aminoethyl)phenyl]-3,5-dihydroxybenzamide
CID 107702970
1-[3-(1-aminoethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 61340581
3-[3-(1-aminoethyl)phenyl]-1-cyclobutyl-1-(3-hydroxypropyl)urea
CID 102869480
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
N-[3-(1-aminoethyl)phenyl]cyclohexanecarboxamide
CID 16796065

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea?
The IUPAC name of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea (CID 61339685) is 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea?
The canonical SMILES for 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea is CC(N)c1cccc(NC(=O)N(C)C(C)C(C)C)c1.
What is the InChIKey of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea?
The InChIKey is PNQDAJRNKKIMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-10(2)12(4)18(5)15(19)17-14-8-6-7-13(9-14)11(3)16/h6-12H,16H2,1-5H3,(H,17,19).
What are the key properties of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea?
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea has a molecular weight of 263.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 61339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).