tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate

C13H28N2O3 — CID 87126597

IUPACtert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate
SMILESCC(N)CN(CCC[C@H](C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O3/c1-10(14)9-15(8-6-7-11(2)16)12(17)18-13(3,4)5/h10-11,16H,6-9,14H2,1-5H3/t10?,11-/m0/s1
InChIKeyWTYYLCVFDOUTJH-DTIOYNMSSA-N
MW260.38 g/mol
LogP1.73
Rot. Bonds6

About tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate

tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate (PubChem CID 87126597) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate
PubChem CID87126597
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Nametert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate
SMILESCC(N)CN(CCC[C@H](C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O3/c1-10(14)9-15(8-6-7-11(2)16)12(17)18-13(3,4)5/h10-11,16H,6-9,14H2,1-5H3/t10?,11-/m0/s1
InChIKeyWTYYLCVFDOUTJH-DTIOYNMSSA-N
XLogP1.73
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-aminopropyl)-N-(4-hydroxypentyl)carbamate
CID 87126598
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-[(2S)-2-aminopropyl]-N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate
CID 58080821
tert-butyl N-(2-aminoethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184684
tert-butyl N-[(3S)-3-aminobutyl]-N-(3-hydroxypropyl)carbamate
CID 58080924
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
tert-butyl N-cyclohexyl-N-[2-[4-hydroxypentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 139937632
tert-butyl N-(3-aminopropyl)-N-(3-methylbutyl)carbamate
CID 117003967
ethyl 3-[2-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91296592
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate (CID 87126597) is tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate is CC(N)CN(CCC[C@H](C)O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate?
The InChIKey is WTYYLCVFDOUTJH-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H28N2O3/c1-10(14)9-15(8-6-7-11(2)16)12(17)18-13(3,4)5/h10-11,16H,6-9,14H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate?
tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate has a molecular weight of 260.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate is sourced from PubChem (CID 87126597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).