tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate

C20H27N3O4 — CID 15863515

IUPACtert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
SMILESCc1ccc(N)c(OCCOc2ccc(NC(=O)OC(C)(C)C)cc2N)c1
InChIInChI=1S/C20H27N3O4/c1-13-5-7-15(21)18(11-13)26-10-9-25-17-8-6-14(12-16(17)22)23-19(24)27-20(2,3)4/h5-8,11-12H,9-10,21-22H2,1-4H3,(H,23,24)
InChIKeyKSHBNBGDEFGOIY-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate

tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate (PubChem CID 15863515) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
PubChem CID15863515
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
SMILESCc1ccc(N)c(OCCOc2ccc(NC(=O)OC(C)(C)C)cc2N)c1
InChIInChI=1S/C20H27N3O4/c1-13-5-7-15(21)18(11-13)26-10-9-25-17-8-6-14(12-16(17)22)23-19(24)27-20(2,3)4/h5-8,11-12H,9-10,21-22H2,1-4H3,(H,23,24)
InChIKeyKSHBNBGDEFGOIY-UHFFFAOYSA-N
XLogP3.96
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 90037055
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-[3-(2-amino-4-methylanilino)phenyl]carbamate
CID 118119863
N-(3-amino-4-methoxyphenyl)-5-(2,5-dimethylphenoxy)pentanamide;hydrochloride
CID 119419203
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
chloromethyl 2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 165440698
tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
CID 171512326
[2-[2-(2-amino-5-methylphenoxy)ethoxy]anilino]methanol
CID 126570860
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate (CID 15863515) is tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate is Cc1ccc(N)c(OCCOc2ccc(NC(=O)OC(C)(C)C)cc2N)c1.
What is the InChIKey of tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate?
The InChIKey is KSHBNBGDEFGOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-5-7-15(21)18(11-13)26-10-9-25-17-8-6-14(12-16(17)22)23-19(24)27-20(2,3)4/h5-8,11-12H,9-10,21-22H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate?
tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate is sourced from PubChem (CID 15863515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).