2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid

C13H18BrNO3 — CID 68730463

IUPAC2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid
SMILESCCOCCN(CCc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-2-18-10-9-15(13(16)17)8-7-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyPIGAVQQHVNJCMN-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.01
Rot. Bonds7

About 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid

2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid (PubChem CID 68730463) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid
PubChem CID68730463
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid
SMILESCCOCCN(CCc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO3/c1-2-18-10-9-15(13(16)17)8-7-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyPIGAVQQHVNJCMN-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
N-[(2-bromophenyl)methyl]-2-ethoxy-N-(2-ethoxyethyl)ethanamine
CID 82959881
1-(2-bromophenyl)-2-[2-ethoxyethyl(methyl)amino]ethanone
CID 81057820
N-(2-ethoxyethyl)-N-ethylbenzamide
CID 63718241
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229
2-(2-methylphenyl)ethyl-propylcarbamic acid
CID 144705989
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843
2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
CID 115186104
(2R)-2-amino-N-(2-ethoxyethyl)-N-ethyl-2-phenylacetamide
CID 63692706
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889154
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid?
The IUPAC name of 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid (CID 68730463) is 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid.
What is the SMILES notation for 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid?
The canonical SMILES for 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid is CCOCCN(CCc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid?
The InChIKey is PIGAVQQHVNJCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-2-18-10-9-15(13(16)17)8-7-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid?
2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid has a molecular weight of 316.19 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)ethyl-(2-ethoxyethyl)carbamic acid is sourced from PubChem (CID 68730463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).