3-(4-aminophenyl)propyl formate

C10H13NO2 — CID 87851882

IUPAC3-(4-aminophenyl)propyl formate
SMILESNc1ccc(CCCOC=O)cc1
InChIInChI=1S/C10H13NO2/c11-10-5-3-9(4-6-10)2-1-7-13-8-12/h3-6,8H,1-2,7,11H2
InChIKeyOSOCEUCJHFTHOR-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.37
Rot. Bonds5

About 3-(4-aminophenyl)propyl formate

3-(4-aminophenyl)propyl formate (PubChem CID 87851882) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(4-aminophenyl)propyl formate.

Molecular Properties

Compound Name3-(4-aminophenyl)propyl formate
PubChem CID87851882
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(4-aminophenyl)propyl formate
SMILESNc1ccc(CCCOC=O)cc1
InChIInChI=1S/C10H13NO2/c11-10-5-3-9(4-6-10)2-1-7-13-8-12/h3-6,8H,1-2,7,11H2
InChIKeyOSOCEUCJHFTHOR-UHFFFAOYSA-N
XLogP1.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
18-phenyloctadecyl formate
CID 173425595
3-[4-(trifluoromethylsulfanyl)phenyl]propyl formate
CID 91576454
6-(5-phenylpentoxy)hexyl formate
CID 87852728
5-(4-phenylmethoxyphenyl)pentyl formate
CID 87852449
4-(3-chloropropyl)aniline
CID 11805171
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 86731586
3-(2,6-dichlorophenyl)propyl formate
CID 91575611
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
4-[2-(trifluoromethoxy)ethyl]aniline
CID 75530474

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)propyl formate?
The IUPAC name of 3-(4-aminophenyl)propyl formate (CID 87851882) is 3-(4-aminophenyl)propyl formate.
What is the SMILES notation for 3-(4-aminophenyl)propyl formate?
The canonical SMILES for 3-(4-aminophenyl)propyl formate is Nc1ccc(CCCOC=O)cc1.
What is the InChIKey of 3-(4-aminophenyl)propyl formate?
The InChIKey is OSOCEUCJHFTHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-10-5-3-9(4-6-10)2-1-7-13-8-12/h3-6,8H,1-2,7,11H2.
What are the key properties of 3-(4-aminophenyl)propyl formate?
3-(4-aminophenyl)propyl formate has a molecular weight of 179.22 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)propyl formate is sourced from PubChem (CID 87851882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).