tert-butyl(hydroxy)carbamic acid;3-methylaniline

C12H20N2O3 — CID 87265135

IUPACtert-butyl(hydroxy)carbamic acid;3-methylaniline
SMILESCC(C)(C)N(O)C(=O)O.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C5H11NO3/c1-6-3-2-4-7(8)5-6;1-5(2,3)6(9)4(7)8/h2-5H,8H2,1H3;9H,1-3H3,(H,7,8)
InChIKeyZRXLHCPRVNJBLN-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.73
Rot. Bonds

About tert-butyl(hydroxy)carbamic acid;3-methylaniline

tert-butyl(hydroxy)carbamic acid;3-methylaniline (PubChem CID 87265135) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl(hydroxy)carbamic acid;3-methylaniline.

Molecular Properties

Compound Nametert-butyl(hydroxy)carbamic acid;3-methylaniline
PubChem CID87265135
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl(hydroxy)carbamic acid;3-methylaniline
SMILESCC(C)(C)N(O)C(=O)O.Cc1cccc(N)c1
InChIInChI=1S/C7H9N.C5H11NO3/c1-6-3-2-4-7(8)5-6;1-5(2,3)6(9)4(7)8/h2-5H,8H2,1H3;9H,1-3H3,(H,7,8)
InChIKeyZRXLHCPRVNJBLN-UHFFFAOYSA-N
XLogP2.73
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethane;3-methylaniline
CID 142238928
3-methylaniline
CID 7934
aniline;3-methylaniline
CID 70490422
3-methylaniline chloride
CID 23334103
copper;bis(3-methylaniline);oxalate
CID 3044027
3-methylaniline;sulfurous acid
CID 70507221
bis(3-methylaniline);sulfuric acid;dihydrate
CID 172789732
ethane;ethene;3-methylaniline
CID 145478894
acetic acid;azane;1,3-xylene
CID 21426934
ethanol;formaldehyde;3-methylaniline;molecular hydrogen
CID 144555408
[1-(3-aminophenyl)-2-methylpropan-2-yl]-tert-butylcarbamic acid
CID 66941433
di(propan-2-yl)carbamic acid;1,3-xylene
CID 175568368

Frequently Asked Questions

What is the IUPAC name of tert-butyl(hydroxy)carbamic acid;3-methylaniline?
The IUPAC name of tert-butyl(hydroxy)carbamic acid;3-methylaniline (CID 87265135) is tert-butyl(hydroxy)carbamic acid;3-methylaniline.
What is the SMILES notation for tert-butyl(hydroxy)carbamic acid;3-methylaniline?
The canonical SMILES for tert-butyl(hydroxy)carbamic acid;3-methylaniline is CC(C)(C)N(O)C(=O)O.Cc1cccc(N)c1.
What is the InChIKey of tert-butyl(hydroxy)carbamic acid;3-methylaniline?
The InChIKey is ZRXLHCPRVNJBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C5H11NO3/c1-6-3-2-4-7(8)5-6;1-5(2,3)6(9)4(7)8/h2-5H,8H2,1H3;9H,1-3H3,(H,7,8).
What are the key properties of tert-butyl(hydroxy)carbamic acid;3-methylaniline?
tert-butyl(hydroxy)carbamic acid;3-methylaniline has a molecular weight of 240.30 g/mol, XLogP of 2.73, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(hydroxy)carbamic acid;3-methylaniline is sourced from PubChem (CID 87265135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).