(3-bromophenyl)methyl-tert-butylcarbamic acid

C12H16BrNO2 — CID 66590853

IUPAC(3-bromophenyl)methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyXQUDFFBUFJHMLA-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.73
Rot. Bonds2

About (3-bromophenyl)methyl-tert-butylcarbamic acid

(3-bromophenyl)methyl-tert-butylcarbamic acid (PubChem CID 66590853) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (3-bromophenyl)methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name(3-bromophenyl)methyl-tert-butylcarbamic acid
PubChem CID66590853
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(3-bromophenyl)methyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyXQUDFFBUFJHMLA-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
CID 79263968
tert-butyl-[[3-(hydroxycarbamoyl)phenyl]methyl]carbamic acid
CID 126574790
N-benzyl-5-bromo-N-tert-butyl-2-chlorobenzamide
CID 2954043
3-bromo-N-tert-butyl-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42706185
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid
CID 87093261
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61040689
N-benzyl-N-[(3-bromophenyl)methyl]formamide
CID 87851902
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619783
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
2-amino-N-[(3-bromophenyl)methyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79804996

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl-tert-butylcarbamic acid?
The IUPAC name of (3-bromophenyl)methyl-tert-butylcarbamic acid (CID 66590853) is (3-bromophenyl)methyl-tert-butylcarbamic acid.
What is the SMILES notation for (3-bromophenyl)methyl-tert-butylcarbamic acid?
The canonical SMILES for (3-bromophenyl)methyl-tert-butylcarbamic acid is CC(C)(C)N(Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (3-bromophenyl)methyl-tert-butylcarbamic acid?
The InChIKey is XQUDFFBUFJHMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,3)14(11(15)16)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of (3-bromophenyl)methyl-tert-butylcarbamic acid?
(3-bromophenyl)methyl-tert-butylcarbamic acid has a molecular weight of 286.17 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl-tert-butylcarbamic acid is sourced from PubChem (CID 66590853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).