benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate

C19H21FN2O2 — CID 170494025

IUPACbenzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
SMILESNCc1ccc(F)cc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21FN2O2/c20-18-10-9-17(13-21)16(12-18)8-4-5-11-22-19(23)24-14-15-6-2-1-3-7-15/h1-4,6-10,12H,5,11,13-14,21H2,(H,22,23)
InChIKeyBGFXCJNXGJJDOS-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.61
Rot. Bonds7

About benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate

benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate (PubChem CID 170494025) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
PubChem CID170494025
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namebenzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
SMILESNCc1ccc(F)cc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21FN2O2/c20-18-10-9-17(13-21)16(12-18)8-4-5-11-22-19(23)24-14-15-6-2-1-3-7-15/h1-4,6-10,12H,5,11,13-14,21H2,(H,22,23)
InChIKeyBGFXCJNXGJJDOS-UHFFFAOYSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate (CID 170494025) is benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate is NCc1ccc(F)cc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
The InChIKey is BGFXCJNXGJJDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c20-18-10-9-17(13-21)16(12-18)8-4-5-11-22-19(23)24-14-15-6-2-1-3-7-15/h1-4,6-10,12H,5,11,13-14,21H2,(H,22,23).
What are the key properties of benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate?
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate has a molecular weight of 328.39 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).