tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride

C19H42Cl2N4O2 — CID 164953518

IUPACtert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride
SMILESCC(C)N1CCC1CN.CC(C)N1CCC1CNC(=O)OC(C)(C)C.Cl.Cl
InChIInChI=1S/C12H24N2O2.C7H16N2.2ClH/c1-9(2)14-7-6-10(14)8-13-11(15)16-12(3,4)5;1-6(2)9-4-3-7(9)5-8;;/h9-10H,6-8H2,1-5H3,(H,13,15);6-7H,3-5,8H2,1-2H3;2*1H
InChIKeyBOKAEQJTWKXGCZ-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride

tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride (PubChem CID 164953518) has the molecular formula C19H42Cl2N4O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride
PubChem CID164953518
Molecular FormulaC19H42Cl2N4O2
Molecular Weight429.48 g/mol
Exact Mass428.27
IUPAC Nametert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride
SMILESCC(C)N1CCC1CN.CC(C)N1CCC1CNC(=O)OC(C)(C)C.Cl.Cl
InChIInChI=1S/C12H24N2O2.C7H16N2.2ClH/c1-9(2)14-7-6-10(14)8-13-11(15)16-12(3,4)5;1-6(2)9-4-3-7(9)5-8;;/h9-10H,6-8H2,1-5H3,(H,13,15);6-7H,3-5,8H2,1-2H3;2*1H
InChIKeyBOKAEQJTWKXGCZ-UHFFFAOYSA-N
XLogP3.27
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
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tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(1R,2S)-2-acetylcyclopropyl]methyl]carbamate
CID 143403345
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971
tert-butyl N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]carbamate
CID 10800963
tert-butyl N-[(1-cyclopropylpiperidin-2-yl)methyl]carbamate
CID 175669782
tert-butyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 77144000
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]carbamate
CID 66566330
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[(2R)-1-cyclohexylpyrrolidin-2-yl]methyl]carbamate
CID 10684329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride?
The IUPAC name of tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride (CID 164953518) is tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride.
What is the SMILES notation for tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride?
The canonical SMILES for tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride is CC(C)N1CCC1CN.CC(C)N1CCC1CNC(=O)OC(C)(C)C.Cl.Cl.
What is the InChIKey of tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride?
The InChIKey is BOKAEQJTWKXGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.C7H16N2.2ClH/c1-9(2)14-7-6-10(14)8-13-11(15)16-12(3,4)5;1-6(2)9-4-3-7(9)5-8;;/h9-10H,6-8H2,1-5H3,(H,13,15);6-7H,3-5,8H2,1-2H3;2*1H.
What are the key properties of tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride?
tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride has a molecular weight of 429.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-propan-2-ylazetidin-2-yl)methyl]carbamate;(1-propan-2-ylazetidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 164953518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).