tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate

C19H31NO3 — CID 106508415

IUPACtert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(C)c(C)c1
InChIInChI=1S/C19H31NO3/c1-7-19(13-21,12-20-17(22)23-18(4,5)6)11-16-9-8-14(2)15(3)10-16/h8-10,21H,7,11-13H2,1-6H3,(H,20,22)
InChIKeyNWNLCLBKPVUNGC-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate

tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate (PubChem CID 106508415) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
PubChem CID106508415
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(C)c(C)c1
InChIInChI=1S/C19H31NO3/c1-7-19(13-21,12-20-17(22)23-18(4,5)6)11-16-9-8-14(2)15(3)10-16/h8-10,21H,7,11-13H2,1-6H3,(H,20,22)
InChIKeyNWNLCLBKPVUNGC-UHFFFAOYSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
CID 79450388
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
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tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
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tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
2-[[(3,4-dimethylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845638
tert-butyl N-[2-[(5-bromothiophen-2-yl)methyl]-2-(hydroxymethyl)pentyl]carbamate
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tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
CID 106508715
tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
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tert-butyl N-[3-hydroxy-2-methyl-2-(2-methylphenyl)propyl]carbamate
CID 106507429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate (CID 106508415) is tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate is CCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
The InChIKey is NWNLCLBKPVUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-7-19(13-21,12-20-17(22)23-18(4,5)6)11-16-9-8-14(2)15(3)10-16/h8-10,21H,7,11-13H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate?
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate has a molecular weight of 321.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate is sourced from PubChem (CID 106508415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).