(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate

C12H15NO3 — CID 54471045

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
SMILESCC1(C)Cc2cccc(COC(N)=O)c2O1
InChIInChI=1S/C12H15NO3/c1-12(2)6-8-4-3-5-9(10(8)16-12)7-15-11(13)14/h3-5H,6-7H2,1-2H3,(H2,13,14)
InChIKeyXIJPHMMTNDEUDU-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.00
Rot. Bonds2

About (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate (PubChem CID 54471045) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
PubChem CID54471045
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
SMILESCC1(C)Cc2cccc(COC(N)=O)c2O1
InChIInChI=1S/C12H15NO3/c1-12(2)6-8-4-3-5-9(10(8)16-12)7-15-11(13)14/h3-5H,6-7H2,1-2H3,(H2,13,14)
InChIKeyXIJPHMMTNDEUDU-UHFFFAOYSA-N
XLogP2.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
7-(but-2-ynoxymethyl)-2,2-dimethyl-3H-1-benzofuran
CID 101239214
ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
CID 64580653
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methylpropan-2-amine
CID 117313350
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117311226
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974
2-(aminomethyl)-3-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-1-ol
CID 64508349
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65061234
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]propan-1-amine
CID 64865774
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate (CID 54471045) is (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate is CC1(C)Cc2cccc(COC(N)=O)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate?
The InChIKey is XIJPHMMTNDEUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2)6-8-4-3-5-9(10(8)16-12)7-15-11(13)14/h3-5H,6-7H2,1-2H3,(H2,13,14).
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate has a molecular weight of 221.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate is sourced from PubChem (CID 54471045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).