tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate

C15H23FN2O2 — CID 117453895

IUPACtert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCCCN)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-15(2,3)20-14(19)18-13-10-11(6-4-5-9-17)7-8-12(13)16/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,19)
InChIKeyYFAWFBVOHXECID-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate

tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate (PubChem CID 117453895) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
PubChem CID117453895
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Nametert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCCCN)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-15(2,3)20-14(19)18-13-10-11(6-4-5-9-17)7-8-12(13)16/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,19)
InChIKeyYFAWFBVOHXECID-UHFFFAOYSA-N
XLogP3.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
tert-butyl N-[2-(3-oxooctanoylamino)-4-pentylphenyl]carbamate
CID 87903396
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate (CID 117453895) is tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CCCCN)ccc1F.
What is the InChIKey of tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate?
The InChIKey is YFAWFBVOHXECID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-15(2,3)20-14(19)18-13-10-11(6-4-5-9-17)7-8-12(13)16/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate?
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate has a molecular weight of 282.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 117453895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).