tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate

C18H30N2O3 — CID 104924777

IUPACtert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
SMILESCCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1O
InChIInChI=1S/C18H30N2O3/c1-6-15(14-10-7-8-11-16(14)21)19-12-9-13-20(5)17(22)23-18(2,3)4/h7-8,10-11,15,19,21H,6,9,12-13H2,1-5H3
InChIKeyAMYCZGZIBDDRHC-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate

tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate (PubChem CID 104924777) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
PubChem CID104924777
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
SMILESCCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1O
InChIInChI=1S/C18H30N2O3/c1-6-15(14-10-7-8-11-16(14)21)19-12-9-13-20(5)17(22)23-18(2,3)4/h7-8,10-11,15,19,21H,6,9,12-13H2,1-5H3
InChIKeyAMYCZGZIBDDRHC-UHFFFAOYSA-N
XLogP3.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 107242245
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
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tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
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tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
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tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate (CID 104924777) is tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate is CCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1O.
What is the InChIKey of tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate?
The InChIKey is AMYCZGZIBDDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-15(14-10-7-8-11-16(14)21)19-12-9-13-20(5)17(22)23-18(2,3)4/h7-8,10-11,15,19,21H,6,9,12-13H2,1-5H3.
What are the key properties of tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate has a molecular weight of 322.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 104924777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).