[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid

C18H21FN2O3 — CID 89400997

IUPAC[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1cc(Oc2ccc(F)cc2)ccc1N)C(=O)O
InChIInChI=1S/C18H21FN2O3/c1-18(2,3)21(17(22)23)11-12-10-15(8-9-16(12)20)24-14-6-4-13(19)5-7-14/h4-10H,11,20H2,1-3H3,(H,22,23)
InChIKeyYFYILWKFVDCVED-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.48
Rot. Bonds4

About [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid

[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid (PubChem CID 89400997) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid
PubChem CID89400997
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1cc(Oc2ccc(F)cc2)ccc1N)C(=O)O
InChIInChI=1S/C18H21FN2O3/c1-18(2,3)21(17(22)23)11-12-10-15(8-9-16(12)20)24-14-6-4-13(19)5-7-14/h4-10H,11,20H2,1-3H3,(H,22,23)
InChIKeyYFYILWKFVDCVED-UHFFFAOYSA-N
XLogP4.48
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[5-[[tert-butyl(carboxy)amino]methyl]furan-2-yl]methyl]carbamic acid
CID 118692225
[(2R)-2-amino-2-(4-fluorophenyl)ethyl]-tert-butylcarbamic acid
CID 68602940
(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663920
[2-amino-5-(5-fluoro-2-methylphenoxy)phenyl]-methylcarbamic acid
CID 68661499
tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid
CID 173073053
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 67461831
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
CID 139713087
2-(1-aminoethyl)-5-[4-(4-fluorophenoxy)phenoxy]pentanoic acid
CID 67722892
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid (CID 89400997) is [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1cc(Oc2ccc(F)cc2)ccc1N)C(=O)O.
What is the InChIKey of [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is YFYILWKFVDCVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-18(2,3)21(17(22)23)11-12-10-15(8-9-16(12)20)24-14-6-4-13(19)5-7-14/h4-10H,11,20H2,1-3H3,(H,22,23).
What are the key properties of [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid?
[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 332.38 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 89400997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).