tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate

C15H21N3O3 — CID 130270700

IUPACtert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(C#N)cc1N
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-7-4-8-20-13-6-5-11(10-16)9-12(13)17/h5-6,9H,4,7-8,17H2,1-3H3,(H,18,19)
InChIKeyHKIBMPOOVXXUPC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate

tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate (PubChem CID 130270700) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
PubChem CID130270700
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(C#N)cc1N
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-7-4-8-20-13-6-5-11(10-16)9-12(13)17/h5-6,9H,4,7-8,17H2,1-3H3,(H,18,19)
InChIKeyHKIBMPOOVXXUPC-UHFFFAOYSA-N
XLogP2.43
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
CID 170995630
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
CID 22645206
tert-butyl N-[5-(2-amino-5-cyano-N-propan-2-ylanilino)-5-oxopentyl]carbamate
CID 67103841
2-(2-amino-4-cyanophenoxy)-N-(cyanomethyl)acetamide
CID 61388694
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
3-amino-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326203
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate (CID 130270700) is tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(C#N)cc1N.
What is the InChIKey of tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate?
The InChIKey is HKIBMPOOVXXUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-7-4-8-20-13-6-5-11(10-16)9-12(13)17/h5-6,9H,4,7-8,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate?
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate is sourced from PubChem (CID 130270700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).