3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea

C13H21N3O3 — CID 61341512

IUPAC3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
SMILESCC(N)c1ccc(NC(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H21N3O3/c1-10(14)11-2-4-12(5-3-11)15-13(19)16(6-8-17)7-9-18/h2-5,10,17-18H,6-9,14H2,1H3,(H,15,19)
InChIKeyYOKCFQMGHDYEFT-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.52
Rot. Bonds6

About 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea

3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea (PubChem CID 61341512) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
PubChem CID61341512
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
SMILESCC(N)c1ccc(NC(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H21N3O3/c1-10(14)11-2-4-12(5-3-11)15-13(19)16(6-8-17)7-9-18/h2-5,10,17-18H,6-9,14H2,1H3,(H,15,19)
InChIKeyYOKCFQMGHDYEFT-UHFFFAOYSA-N
XLogP0.52
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea
CID 61340181
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-pentylurea
CID 61341488
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
CID 107400737
3-[4-[ethyl(propan-2-yl)amino]phenyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110890683
3-[4-(1-aminoethyl)phenyl]-1-ethyl-1-(thiophen-2-ylmethyl)urea
CID 61438323
3-[4-[1-(methylamino)ethyl]phenyl]-1,1-dipropylurea
CID 61339464
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 61342243
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 115608745
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea (CID 61341512) is 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea is CC(N)c1ccc(NC(=O)N(CCO)CCO)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
The InChIKey is YOKCFQMGHDYEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(14)11-2-4-12(5-3-11)15-13(19)16(6-8-17)7-9-18/h2-5,10,17-18H,6-9,14H2,1H3,(H,15,19).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea has a molecular weight of 267.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 61341512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).