tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate

C17H28N2O3 — CID 164512412

IUPACtert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
SMILESCc1cccc(OCCCCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C17H28N2O3/c1-13-9-8-10-14(15(13)18)21-12-7-5-6-11-19-16(20)22-17(2,3)4/h8-10H,5-7,11-12,18H2,1-4H3,(H,19,20)
InChIKeyRKPGPDMDOPKXEU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.65
Rot. Bonds7

About tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate

tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate (PubChem CID 164512412) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
PubChem CID164512412
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate
SMILESCc1cccc(OCCCCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C17H28N2O3/c1-13-9-8-10-14(15(13)18)21-12-7-5-6-11-19-16(20)22-17(2,3)4/h8-10H,5-7,11-12,18H2,1-4H3,(H,19,20)
InChIKeyRKPGPDMDOPKXEU-UHFFFAOYSA-N
XLogP3.65
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
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tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
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tert-butyl N-[4-[2-(3-amino-1,2-oxazol-5-yl)phenoxy]butyl]carbamate
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2-[6-(3-amino-2-methylphenoxy)hexoxy]-6-methylaniline
CID 146356235
2-(2-amino-3-methylphenoxy)-N-butylacetamide
CID 54956172
tert-butyl N-[4-(2-cyano-3-phenylmethoxyphenoxy)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate (CID 164512412) is tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate is Cc1cccc(OCCCCCNC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate?
The InChIKey is RKPGPDMDOPKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13-9-8-10-14(15(13)18)21-12-7-5-6-11-19-16(20)22-17(2,3)4/h8-10H,5-7,11-12,18H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate?
tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate has a molecular weight of 308.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-amino-3-methylphenoxy)pentyl]carbamate is sourced from PubChem (CID 164512412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).