tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine

C20H43N3O7 — CID 160721898

IUPACtert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
SMILESCC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCN
InChIInChI=1S/C10H18O5.C7H16N2O2.C3H9N/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2,3)11-6(10)9-5-4-8;1-2-3-4/h1-6H3;4-5,8H2,1-3H3,(H,9,10);2-4H2,1H3
InChIKeyRTFCCTXCSDONQJ-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine (PubChem CID 160721898) has the molecular formula C20H43N3O7 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
PubChem CID160721898
Molecular FormulaC20H43N3O7
Molecular Weight437.58 g/mol
Exact Mass437.31
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
SMILESCC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCN
InChIInChI=1S/C10H18O5.C7H16N2O2.C3H9N/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2,3)11-6(10)9-5-4-8;1-2-3-4/h1-6H3;4-5,8H2,1-3H3,(H,9,10);2-4H2,1H3
InChIKeyRTFCCTXCSDONQJ-UHFFFAOYSA-N
XLogP3.70
TPSA152.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
methyl N-(2-aminoethyl)carbamate;propane
CID 160898455
tert-butyl N-(2,3-diamino-2-methylpropyl)carbamate
CID 170622454
tert-butyl N-[(2-aminoethylamino)methyl]carbamate
CID 170030361
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine (CID 160721898) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine is CC(C)(C)OC(=O)NCCN.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCN.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine?
The InChIKey is RTFCCTXCSDONQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C7H16N2O2.C3H9N/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2,3)11-6(10)9-5-4-8;1-2-3-4/h1-6H3;4-5,8H2,1-3H3,(H,9,10);2-4H2,1H3.
What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine?
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine has a molecular weight of 437.58 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine is sourced from PubChem (CID 160721898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).