tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate

C15H31N3O3 — CID 102730521

IUPACtert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate
SMILESC=C(C)COCCNC(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-12(2)11-20-9-8-17-13(10-16)6-7-18-14(19)21-15(3,4)5/h13,17H,1,6-11,16H2,2-5H3,(H,18,19)
InChIKeyBKIKWUGUQLPOOM-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.41
Rot. Bonds10

About tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate

tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate (PubChem CID 102730521) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate
PubChem CID102730521
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate
SMILESC=C(C)COCCNC(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-12(2)11-20-9-8-17-13(10-16)6-7-18-14(19)21-15(3,4)5/h13,17H,1,6-11,16H2,2-5H3,(H,18,19)
InChIKeyBKIKWUGUQLPOOM-UHFFFAOYSA-N
XLogP1.41
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate (CID 102730521) is tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate is C=C(C)COCCNC(CN)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate?
The InChIKey is BKIKWUGUQLPOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-12(2)11-20-9-8-17-13(10-16)6-7-18-14(19)21-15(3,4)5/h13,17H,1,6-11,16H2,2-5H3,(H,18,19).
What are the key properties of tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate?
tert-butyl N-[4-amino-3-[2-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate has a molecular weight of 301.43 g/mol, XLogP of 1.41, 10 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-(2-methylprop-2-enoxy)ethylamino]butyl]carbamate is sourced from PubChem (CID 102730521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).