tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate

C13H28N4O2 — CID 143373564

IUPACtert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate
SMILESCN1CCNCC(N)(CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H28N4O2/c1-12(2,3)19-11(18)16-6-5-13(14)9-15-7-8-17(4)10-13/h15H,5-10,14H2,1-4H3,(H,16,18)
InChIKeyHANNEWMBNVWKCO-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.13
Rot. Bonds3

About tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate

tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate (PubChem CID 143373564) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate
PubChem CID143373564
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Nametert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate
SMILESCN1CCNCC(N)(CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H28N4O2/c1-12(2,3)19-11(18)16-6-5-13(14)9-15-7-8-17(4)10-13/h15H,5-10,14H2,1-4H3,(H,16,18)
InChIKeyHANNEWMBNVWKCO-UHFFFAOYSA-N
XLogP0.13
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate (CID 143373564) is tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate is CN1CCNCC(N)(CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate?
The InChIKey is HANNEWMBNVWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-12(2,3)19-11(18)16-6-5-13(14)9-15-7-8-17(4)10-13/h15H,5-10,14H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate?
tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-amino-1-methyl-1,4-diazepan-6-yl)ethyl]carbamate is sourced from PubChem (CID 143373564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).