tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate

C15H32N2O2 — CID 81344613

IUPACtert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
SMILESCC(C)CCC(C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H32N2O2/c1-12(2)8-9-13(3)16-10-7-11-17-14(18)19-15(4,5)6/h12-13,16H,7-11H2,1-6H3,(H,17,18)
InChIKeyKQMWNJFYYOWUHB-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.32
Rot. Bonds8

About tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate

tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate (PubChem CID 81344613) has the molecular formula C15H32N2O2 and a molecular weight of 272.43 g/mol. Its IUPAC name is tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
PubChem CID81344613
Molecular FormulaC15H32N2O2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Nametert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
SMILESCC(C)CCC(C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H32N2O2/c1-12(2)8-9-13(3)16-10-7-11-17-14(18)19-15(4,5)6/h12-13,16H,7-11H2,1-6H3,(H,17,18)
InChIKeyKQMWNJFYYOWUHB-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
tert-butyl N-[3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111204105
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
tert-butyl N-[5-methoxy-4-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 103387404
tert-butyl N-[3-(1-cyclobutylpropan-2-ylamino)propyl]carbamate
CID 103781099
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate (CID 81344613) is tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate is CC(C)CCC(C)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate?
The InChIKey is KQMWNJFYYOWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2/c1-12(2)8-9-13(3)16-10-7-11-17-14(18)19-15(4,5)6/h12-13,16H,7-11H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate?
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate has a molecular weight of 272.43 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate is sourced from PubChem (CID 81344613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).