tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate

C18H30N2O3 — CID 107244753

IUPACtert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
SMILESCCCC(C)Nc1cccc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H30N2O3/c1-6-8-14(2)20-15-9-7-10-16(13-15)22-12-11-19-17(21)23-18(3,4)5/h7,9-10,13-14,20H,6,8,11-12H2,1-5H3,(H,19,21)
InChIKeyWKWMPFQTXVSKLV-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate (PubChem CID 107244753) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
PubChem CID107244753
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
SMILESCCCC(C)Nc1cccc(OCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H30N2O3/c1-6-8-14(2)20-15-9-7-10-16(13-15)22-12-11-19-17(21)23-18(3,4)5/h7,9-10,13-14,20H,6,8,11-12H2,1-5H3,(H,19,21)
InChIKeyWKWMPFQTXVSKLV-UHFFFAOYSA-N
XLogP4.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
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S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate (CID 107244753) is tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate is CCCC(C)Nc1cccc(OCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate?
The InChIKey is WKWMPFQTXVSKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-8-14(2)20-15-9-7-10-16(13-15)22-12-11-19-17(21)23-18(3,4)5/h7,9-10,13-14,20H,6,8,11-12H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate is sourced from PubChem (CID 107244753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).