tert-butyl N-(1,3-diaminopropan-2-yl)carbamate

C8H19N3O2 — CID 11084635

IUPACtert-butyl N-(1,3-diaminopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CN)CN
InChIInChI=1S/C8H19N3O2/c1-8(2,3)13-7(12)11-6(4-9)5-10/h6H,4-5,9-10H2,1-3H3,(H,11,12)
InChIKeyFFCXTFAZMDAIIX-UHFFFAOYSA-N
MW189.26 g/mol
LogP-0.20
Rot. Bonds3

About tert-butyl N-(1,3-diaminopropan-2-yl)carbamate

tert-butyl N-(1,3-diaminopropan-2-yl)carbamate (PubChem CID 11084635) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is tert-butyl N-(1,3-diaminopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-diaminopropan-2-yl)carbamate
PubChem CID11084635
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Nametert-butyl N-(1,3-diaminopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CN)CN
InChIInChI=1S/C8H19N3O2/c1-8(2,3)13-7(12)11-6(4-9)5-10/h6H,4-5,9-10H2,1-3H3,(H,11,12)
InChIKeyFFCXTFAZMDAIIX-UHFFFAOYSA-N
XLogP-0.20
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-diaminopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,3-diaminopropan-2-yl)carbamate (CID 11084635) is tert-butyl N-(1,3-diaminopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-diaminopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-diaminopropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CN)CN.
What is the InChIKey of tert-butyl N-(1,3-diaminopropan-2-yl)carbamate?
The InChIKey is FFCXTFAZMDAIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2/c1-8(2,3)13-7(12)11-6(4-9)5-10/h6H,4-5,9-10H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(1,3-diaminopropan-2-yl)carbamate?
tert-butyl N-(1,3-diaminopropan-2-yl)carbamate has a molecular weight of 189.26 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-diaminopropan-2-yl)carbamate is sourced from PubChem (CID 11084635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).