[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate

C12H18N2O3 — CID 131876760

IUPAC[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate
SMILESCCC(CO)(COC(=O)NN)c1ccccc1
InChIInChI=1S/C12H18N2O3/c1-2-12(8-15,9-17-11(16)14-13)10-6-4-3-5-7-10/h3-7,15H,2,8-9,13H2,1H3,(H,14,16)
InChIKeyCYGCMJYBVQPRLT-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.93
Rot. Bonds5

About [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate

[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate (PubChem CID 131876760) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate
PubChem CID131876760
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate
SMILESCCC(CO)(COC(=O)NN)c1ccccc1
InChIInChI=1S/C12H18N2O3/c1-2-12(8-15,9-17-11(16)14-13)10-6-4-3-5-7-10/h3-7,15H,2,8-9,13H2,1H3,(H,14,16)
InChIKeyCYGCMJYBVQPRLT-UHFFFAOYSA-N
XLogP0.93
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-ethyl-2-phenylbutan-1-ol;ethane
CID 143493864
2-(methylaminomethyl)-2-phenylbutan-1-ol
CID 13463568
[2-(hydroxymethyl)-2-phenylpentyl] 2-methylbut-2-enoate
CID 57069081
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
(3-ethyl-3-phenylpentyl) acetate
CID 142276896
(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
CID 66935916
ethyl 2-[(1-hydroxy-2-phenylpropan-2-yl)amino]propanoate
CID 105057990
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-ethyl-2-phenyl-4-propan-2-yloxybutan-1-ol
CID 66060643
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-(furan-3-ylmethyl)-2-phenylbutan-1-ol
CID 83183122

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate?
The IUPAC name of [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate (CID 131876760) is [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate.
What is the SMILES notation for [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate?
The canonical SMILES for [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate is CCC(CO)(COC(=O)NN)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate?
The InChIKey is CYGCMJYBVQPRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-12(8-15,9-17-11(16)14-13)10-6-4-3-5-7-10/h3-7,15H,2,8-9,13H2,1H3,(H,14,16).
What are the key properties of [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate?
[2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate has a molecular weight of 238.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-phenylbutyl] N-aminocarbamate is sourced from PubChem (CID 131876760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).