tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate

C18H31N3O3 — CID 114199911

IUPACtert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate
SMILESCC(C)CCOCCNc1cc(NC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C18H31N3O3/c1-13(2)8-10-23-11-9-20-16-12-14(6-7-15(16)19)21-17(22)24-18(3,4)5/h6-7,12-13,20H,8-11,19H2,1-5H3,(H,21,22)
InChIKeyRMSDNEAECFWLPE-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate

tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate (PubChem CID 114199911) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate
PubChem CID114199911
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate
SMILESCC(C)CCOCCNc1cc(NC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C18H31N3O3/c1-13(2)8-10-23-11-9-20-16-12-14(6-7-15(16)19)21-17(22)24-18(3,4)5/h6-7,12-13,20H,8-11,19H2,1-5H3,(H,21,22)
InChIKeyRMSDNEAECFWLPE-UHFFFAOYSA-N
XLogP4.09
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
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

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tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
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tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
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tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
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tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
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tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
CID 107239683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate (CID 114199911) is tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate is CC(C)CCOCCNc1cc(NC(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate?
The InChIKey is RMSDNEAECFWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13(2)8-10-23-11-9-20-16-12-14(6-7-15(16)19)21-17(22)24-18(3,4)5/h6-7,12-13,20H,8-11,19H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate?
tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate is sourced from PubChem (CID 114199911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).