tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate

C17H27FN2O4 — CID 118101215

IUPACtert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate
SMILESCOCCCOc1c(F)cc(N)cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27FN2O4/c1-17(2,3)24-16(21)20(4)11-12-9-13(19)10-14(18)15(12)23-8-6-7-22-5/h9-10H,6-8,11,19H2,1-5H3
InChIKeyPKKHAIDSPSXDMN-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate (PubChem CID 118101215) has the molecular formula C17H27FN2O4 and a molecular weight of 342.41 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate
PubChem CID118101215
Molecular FormulaC17H27FN2O4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Nametert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate
SMILESCOCCCOc1c(F)cc(N)cc1CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27FN2O4/c1-17(2,3)24-16(21)20(4)11-12-9-13(19)10-14(18)15(12)23-8-6-7-22-5/h9-10H,6-8,11,19H2,1-5H3
InChIKeyPKKHAIDSPSXDMN-UHFFFAOYSA-N
XLogP3.19
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
CID 59315399
3-bromo-5-fluoro-4-(3-methoxypropoxy)aniline
CID 138985881
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
CID 89133118
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[[5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrol-3-yl]methyl]-N-methylcarbamate
CID 162519678
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 167515004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate (CID 118101215) is tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate is COCCCOc1c(F)cc(N)cc1CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate?
The InChIKey is PKKHAIDSPSXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O4/c1-17(2,3)24-16(21)20(4)11-12-9-13(19)10-14(18)15(12)23-8-6-7-22-5/h9-10H,6-8,11,19H2,1-5H3.
What are the key properties of tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate has a molecular weight of 342.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118101215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).