tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate

C19H23N3O5 — CID 86688785

IUPACtert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2ccc(CN)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-18(23)21(4)17-11-15(9-10-16(17)22(24)25)26-14-7-5-13(12-20)6-8-14/h5-11H,12,20H2,1-4H3
InChIKeyZUKYMSLUKVCIOG-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate

tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate (PubChem CID 86688785) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
PubChem CID86688785
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nametert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2ccc(CN)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5/c1-19(2,3)27-18(23)21(4)17-11-15(9-10-16(17)22(24)25)26-14-7-5-13(12-20)6-8-14/h5-11H,12,20H2,1-4H3
InChIKeyZUKYMSLUKVCIOG-UHFFFAOYSA-N
XLogP4.22
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
CID 174705247
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate (CID 86688785) is tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2ccc(CN)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate?
The InChIKey is ZUKYMSLUKVCIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-19(2,3)27-18(23)21(4)17-11-15(9-10-16(17)22(24)25)26-14-7-5-13(12-20)6-8-14/h5-11H,12,20H2,1-4H3.
What are the key properties of tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate?
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate has a molecular weight of 373.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate is sourced from PubChem (CID 86688785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).