2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid

C16H16BrNO2 — CID 174162522

IUPAC2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1cccc(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrNO2/c17-15-6-4-13(5-7-15)11-14-3-1-2-12(10-14)8-9-18-16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyOPJVSSRGECTFDG-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.85
Rot. Bonds5

About 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid

2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid (PubChem CID 174162522) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid
PubChem CID174162522
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1cccc(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H16BrNO2/c17-15-6-4-13(5-7-15)11-14-3-1-2-12(10-14)8-9-18-16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20)
InChIKeyOPJVSSRGECTFDG-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid
CID 174162605
2-[3-(2-aminopropyl)phenyl]ethylcarbamic acid
CID 66770095
2-[3-[3-(hydroxymethyl)phenyl]phenyl]ethylcarbamic acid
CID 138678237
molecular hydrogen;2-phenylethylcarbamic acid
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N-[2-(3-bromophenyl)ethyl]benzamide
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1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
N'-(4-bromophenyl)-N-[2-(3-chlorophenyl)ethyl]oxamide
CID 108986546
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid (CID 174162522) is 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid is O=C(O)NCCc1cccc(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid?
The InChIKey is OPJVSSRGECTFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-15-6-4-13(5-7-15)11-14-3-1-2-12(10-14)8-9-18-16(19)20/h1-7,10,18H,8-9,11H2,(H,19,20).
What are the key properties of 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid?
2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid has a molecular weight of 334.21 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 174162522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).