tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate

C12H26N2O3 — CID 177165285

IUPACtert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
SMILESCN(CCCCO)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-12(2,3)17-11(16)13-7-9-14(4)8-5-6-10-15/h15H,5-10H2,1-4H3,(H,13,16)
InChIKeyZUMNAQFEHPKHCO-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.22
Rot. Bonds7

About tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate

tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate (PubChem CID 177165285) has the molecular formula C12H26N2O3 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
PubChem CID177165285
Molecular FormulaC12H26N2O3
Molecular Weight246.35 g/mol
Exact Mass246.19
IUPAC Nametert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
SMILESCN(CCCCO)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O3/c1-12(2,3)17-11(16)13-7-9-14(4)8-5-6-10-15/h15H,5-10H2,1-4H3,(H,13,16)
InChIKeyZUMNAQFEHPKHCO-UHFFFAOYSA-N
XLogP1.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[ethyl(4-hydroxybutyl)amino]ethyl]carbamate
CID 177165259
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
tert-butyl N-[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 108864477
tert-butyl N-[2-[3-azidopentyl(methyl)amino]ethyl]carbamate
CID 166868802
tert-butyl N-[7-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]heptyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 11966693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate (CID 177165285) is tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate is CN(CCCCO)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate?
The InChIKey is ZUMNAQFEHPKHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3/c1-12(2,3)17-11(16)13-7-9-14(4)8-5-6-10-15/h15H,5-10H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate?
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate has a molecular weight of 246.35 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate is sourced from PubChem (CID 177165285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).