propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate

C17H18BrNO2 — CID 102741996

IUPACpropan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
SMILESCc1cc(N)c(C(=O)OC(C)C)cc1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-10(2)21-17(20)15-9-14(11(3)8-16(15)19)12-4-6-13(18)7-5-12/h4-10H,19H2,1-3H3
InChIKeyAUKKOKFLRGSSCC-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.57
Rot. Bonds3

About propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate

propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate (PubChem CID 102741996) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
PubChem CID102741996
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Namepropan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
SMILESCc1cc(N)c(C(=O)OC(C)C)cc1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO2/c1-10(2)21-17(20)15-9-14(11(3)8-16(15)19)12-4-6-13(18)7-5-12/h4-10H,19H2,1-3H3
InChIKeyAUKKOKFLRGSSCC-UHFFFAOYSA-N
XLogP4.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447
propan-2-yl 4-amino-2,3-dimethylbenzoate
CID 174509771
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
propan-2-yl 4-(2-aminophenyl)benzoate
CID 2756356
(4-methylphenyl) 2-amino-5-bromobenzoate
CID 44829016
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
difluoromethyl 2-amino-5-methylbenzoate
CID 65456591

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
The IUPAC name of propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate (CID 102741996) is propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate.
What is the SMILES notation for propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
The canonical SMILES for propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate is Cc1cc(N)c(C(=O)OC(C)C)cc1-c1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
The InChIKey is AUKKOKFLRGSSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-10(2)21-17(20)15-9-14(11(3)8-16(15)19)12-4-6-13(18)7-5-12/h4-10H,19H2,1-3H3.
What are the key properties of propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate?
propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate has a molecular weight of 348.24 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-5-(4-bromophenyl)-4-methylbenzoate is sourced from PubChem (CID 102741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).