[4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea

C15H25N3O2 — CID 81418585

IUPAC[4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea
SMILESCCC(C)(CO)CNC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H25N3O2/c1-4-15(3,10-19)9-17-11(2)12-5-7-13(8-6-12)18-14(16)20/h5-8,11,17,19H,4,9-10H2,1-3H3,(H3,16,18,20)
InChIKeyAQAFNCAJOUDMJK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.24
Rot. Bonds7

About [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea

[4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea (PubChem CID 81418585) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea
PubChem CID81418585
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name[4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea
SMILESCCC(C)(CO)CNC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H25N3O2/c1-4-15(3,10-19)9-17-11(2)12-5-7-13(8-6-12)18-14(16)20/h5-8,11,17,19H,4,9-10H2,1-3H3,(H3,16,18,20)
InChIKeyAQAFNCAJOUDMJK-UHFFFAOYSA-N
XLogP2.24
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-(2,2-dimethylbutylamino)ethyl]phenyl]urea
CID 103699485
[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
CID 113349040
[4-[1-[2-(dimethylamino)ethylamino]ethyl]phenyl]urea
CID 43754835
2-methyl-2-[(4-propan-2-ylanilino)methyl]butan-1-ol
CID 81411085
[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenyl]urea
CID 103903124
[4-[1-[(2-methyl-3-methylsulfanylpropyl)amino]ethyl]phenyl]urea
CID 63983873
[4-[1-(cyclobutylmethylamino)ethyl]phenyl]urea
CID 43775240
2-methyl-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]butan-1-ol
CID 81419088
[4-[1-[3-(diethylamino)propylamino]ethyl]phenyl]urea
CID 43763193
[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea?
The IUPAC name of [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea (CID 81418585) is [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea?
The canonical SMILES for [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea is CCC(C)(CO)CNC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea?
The InChIKey is AQAFNCAJOUDMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-15(3,10-19)9-17-11(2)12-5-7-13(8-6-12)18-14(16)20/h5-8,11,17,19H,4,9-10H2,1-3H3,(H3,16,18,20).
What are the key properties of [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea?
[4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea has a molecular weight of 279.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]phenyl]urea is sourced from PubChem (CID 81418585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).