(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid

C18H20BrNO2 — CID 122442062

IUPAC(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
SMILESCC(C)c1cccc(Br)c1N(C(=O)O)[C@H](C)c1ccccc1
InChIInChI=1S/C18H20BrNO2/c1-12(2)15-10-7-11-16(19)17(15)20(18(21)22)13(3)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyYNIDTITYJMJZPI-CYBMUJFWSA-N
MW362.27 g/mol
LogP5.82
Rot. Bonds4

About (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid

(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid (PubChem CID 122442062) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
PubChem CID122442062
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid
SMILESCC(C)c1cccc(Br)c1N(C(=O)O)[C@H](C)c1ccccc1
InChIInChI=1S/C18H20BrNO2/c1-12(2)15-10-7-11-16(19)17(15)20(18(21)22)13(3)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,21,22)/t13-/m1/s1
InChIKeyYNIDTITYJMJZPI-CYBMUJFWSA-N
XLogP5.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromophenyl)-N-[(1R)-1-phenylethyl]benzamide
CID 162689999
methyl(1-phenylethyl)carbamic acid
CID 67062794
sodium [2,6-di(propan-2-yl)phenyl]-[methyl(1-phenylethyl)carbamoyl]azanide
CID 161375907
fluoro(1-phenylethyl)carbamic acid
CID 152621646
2-bromo-6-propan-2-ylphenol
CID 14663965
1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea
CID 146417690
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
N,N-bis[(1R)-1-phenylethyl]acetamide
CID 10706954
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
CID 83043357
N-hydroxy-N-(1-phenylethyl)benzamide
CID 23260477
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
2-amino-N-[2,6-di(propan-2-yl)phenyl]-N-methylacetamide
CID 28794600

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid?
The IUPAC name of (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid (CID 122442062) is (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid.
What is the SMILES notation for (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid?
The canonical SMILES for (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid is CC(C)c1cccc(Br)c1N(C(=O)O)[C@H](C)c1ccccc1.
What is the InChIKey of (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid?
The InChIKey is YNIDTITYJMJZPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-12(2)15-10-7-11-16(19)17(15)20(18(21)22)13(3)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid?
(2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid has a molecular weight of 362.27 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-propan-2-ylphenyl)-[(1R)-1-phenylethyl]carbamic acid is sourced from PubChem (CID 122442062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).