1-[3-(3-aminopropyl)phenyl]-3-butylurea

C14H23N3O — CID 113397957

IUPAC1-[3-(3-aminopropyl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1cccc(CCCN)c1
InChIInChI=1S/C14H23N3O/c1-2-3-10-16-14(18)17-13-8-4-6-12(11-13)7-5-9-15/h4,6,8,11H,2-3,5,7,9-10,15H2,1H3,(H2,16,17,18)
InChIKeyZHCVRRVEGSNLOA-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.50
Rot. Bonds7

About 1-[3-(3-aminopropyl)phenyl]-3-butylurea

1-[3-(3-aminopropyl)phenyl]-3-butylurea (PubChem CID 113397957) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[3-(3-aminopropyl)phenyl]-3-butylurea.

Molecular Properties

Compound Name1-[3-(3-aminopropyl)phenyl]-3-butylurea
PubChem CID113397957
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[3-(3-aminopropyl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1cccc(CCCN)c1
InChIInChI=1S/C14H23N3O/c1-2-3-10-16-14(18)17-13-8-4-6-12(11-13)7-5-9-15/h4,6,8,11H,2-3,5,7,9-10,15H2,1H3,(H2,16,17,18)
InChIKeyZHCVRRVEGSNLOA-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminopropyl)phenyl]-3-methylurea
CID 89494810
1-[3-(3-aminopropyl)phenyl]-3-benzylurea
CID 107654561
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
CID 142971425
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
CID 115521151
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropyl)phenyl]-3-butylurea?
The IUPAC name of 1-[3-(3-aminopropyl)phenyl]-3-butylurea (CID 113397957) is 1-[3-(3-aminopropyl)phenyl]-3-butylurea.
What is the SMILES notation for 1-[3-(3-aminopropyl)phenyl]-3-butylurea?
The canonical SMILES for 1-[3-(3-aminopropyl)phenyl]-3-butylurea is CCCCNC(=O)Nc1cccc(CCCN)c1.
What is the InChIKey of 1-[3-(3-aminopropyl)phenyl]-3-butylurea?
The InChIKey is ZHCVRRVEGSNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-2-3-10-16-14(18)17-13-8-4-6-12(11-13)7-5-9-15/h4,6,8,11H,2-3,5,7,9-10,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-[3-(3-aminopropyl)phenyl]-3-butylurea?
1-[3-(3-aminopropyl)phenyl]-3-butylurea has a molecular weight of 249.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropyl)phenyl]-3-butylurea is sourced from PubChem (CID 113397957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).