2-(4-bromophenyl)propyl-tert-butylcarbamic acid

C14H20BrNO2 — CID 22996525

IUPAC2-(4-bromophenyl)propyl-tert-butylcarbamic acid
SMILESCC(CN(C(=O)O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-10(11-5-7-12(15)8-6-11)9-16(13(17)18)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18)
InChIKeyAJASTZDEEJBYDN-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.33
Rot. Bonds3

About 2-(4-bromophenyl)propyl-tert-butylcarbamic acid

2-(4-bromophenyl)propyl-tert-butylcarbamic acid (PubChem CID 22996525) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)propyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)propyl-tert-butylcarbamic acid
PubChem CID22996525
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(4-bromophenyl)propyl-tert-butylcarbamic acid
SMILESCC(CN(C(=O)O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-10(11-5-7-12(15)8-6-11)9-16(13(17)18)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18)
InChIKeyAJASTZDEEJBYDN-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-[(5-bromo-2-pyridinyl)amino]-2-methylpropyl]-tert-butylcarbamic acid
CID 155099118
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
[(2R)-2-amino-2-(4-fluorophenyl)ethyl]-tert-butylcarbamic acid
CID 68602940
[(2S)-2-(4-bromophenyl)propyl] carbamate
CID 175558973
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid
CID 87311511
tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
4-(4-bromophenyl)-2-oxopentanamide
CID 59163793

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)propyl-tert-butylcarbamic acid?
The IUPAC name of 2-(4-bromophenyl)propyl-tert-butylcarbamic acid (CID 22996525) is 2-(4-bromophenyl)propyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-(4-bromophenyl)propyl-tert-butylcarbamic acid?
The canonical SMILES for 2-(4-bromophenyl)propyl-tert-butylcarbamic acid is CC(CN(C(=O)O)C(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)propyl-tert-butylcarbamic acid?
The InChIKey is AJASTZDEEJBYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(11-5-7-12(15)8-6-11)9-16(13(17)18)14(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-(4-bromophenyl)propyl-tert-butylcarbamic acid?
2-(4-bromophenyl)propyl-tert-butylcarbamic acid has a molecular weight of 314.22 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propyl-tert-butylcarbamic acid is sourced from PubChem (CID 22996525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).