1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea

C11H17N3O2 — CID 117235452

IUPAC1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea
SMILESNCCCNC(=O)NCc1cccc(O)c1
InChIInChI=1S/C11H17N3O2/c12-5-2-6-13-11(16)14-8-9-3-1-4-10(15)7-9/h1,3-4,7,15H,2,5-6,8,12H2,(H2,13,14,16)
InChIKeyFHGTZSRYNKVRML-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.54
Rot. Bonds5

About 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea

1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 117235452) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea
PubChem CID117235452
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea
SMILESNCCCNC(=O)NCc1cccc(O)c1
InChIInChI=1S/C11H17N3O2/c12-5-2-6-13-11(16)14-8-9-3-1-4-10(15)7-9/h1,3-4,7,15H,2,5-6,8,12H2,(H2,13,14,16)
InChIKeyFHGTZSRYNKVRML-UHFFFAOYSA-N
XLogP0.54
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
1-(2-aminoethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 117235446
1-[[4-(1-hydroxyethyl)phenyl]methyl]-3-[(3-hydroxyphenyl)methyl]urea
CID 146084416
1-(3-aminopropyl)-3-[(2-fluorophenyl)methyl]urea
CID 117235553
1-(azetidin-3-yl)-3-[(3-hydroxyphenyl)methyl]urea
CID 117235385
1-(3,4-dihydroxyphenyl)-3-[(3-hydroxyphenyl)methyl]urea
CID 71045044
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
5-(benzylcarbamoylamino)pentanamide
CID 106235188

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea (CID 117235452) is 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea is NCCCNC(=O)NCc1cccc(O)c1.
What is the InChIKey of 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea?
The InChIKey is FHGTZSRYNKVRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-5-2-6-13-11(16)14-8-9-3-1-4-10(15)7-9/h1,3-4,7,15H,2,5-6,8,12H2,(H2,13,14,16).
What are the key properties of 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea?
1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 223.28 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 117235452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).