tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate

C16H26FN3O3 — CID 102730346

IUPACtert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate
SMILESCOc1ccc(F)c(NC(CN)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26FN3O3/c1-16(2,3)23-15(21)19-8-7-11(10-18)20-14-9-12(22-4)5-6-13(14)17/h5-6,9,11,20H,7-8,10,18H2,1-4H3,(H,19,21)
InChIKeyJRPNGKGLMKELRT-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.49
Rot. Bonds7

About tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate

tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate (PubChem CID 102730346) has the molecular formula C16H26FN3O3 and a molecular weight of 327.40 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate
PubChem CID102730346
Molecular FormulaC16H26FN3O3
Molecular Weight327.40 g/mol
Exact Mass327.20
IUPAC Nametert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate
SMILESCOc1ccc(F)c(NC(CN)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26FN3O3/c1-16(2,3)23-15(21)19-8-7-11(10-18)20-14-9-12(22-4)5-6-13(14)17/h5-6,9,11,20H,7-8,10,18H2,1-4H3,(H,19,21)
InChIKeyJRPNGKGLMKELRT-UHFFFAOYSA-N
XLogP2.49
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate
CID 102730390
tert-butyl N-[3-amino-2-(2-fluoroanilino)propyl]carbamate
CID 102730244
tert-butyl 3-(2-fluoro-5-methoxyanilino)propanoate
CID 103257490
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
2-(aminomethyl)-N-(2-fluoro-5-methoxyphenyl)-2-methylbutanamide
CID 113270112
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
chloromethyl N-(2-fluoro-5-methoxyphenyl)carbamate
CID 164660390
4-amino-3-(5-methoxy-2-methylanilino)butanamide
CID 114252672
tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
CID 107239683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate (CID 102730346) is tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate is COc1ccc(F)c(NC(CN)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate?
The InChIKey is JRPNGKGLMKELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O3/c1-16(2,3)23-15(21)19-8-7-11(10-18)20-14-9-12(22-4)5-6-13(14)17/h5-6,9,11,20H,7-8,10,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate?
tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate has a molecular weight of 327.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate is sourced from PubChem (CID 102730346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).