(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate

C17H18ClNO2 — CID 60644479

IUPAC(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
SMILESCC(C)c1ccc(COC(=O)c2cc(Cl)ccc2N)cc1
InChIInChI=1S/C17H18ClNO2/c1-11(2)13-5-3-12(4-6-13)10-21-17(20)15-9-14(18)7-8-16(15)19/h3-9,11H,10,19H2,1-2H3
InChIKeyLORKWTDNSKQXJB-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.40
Rot. Bonds4

About (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate

(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate (PubChem CID 60644479) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
PubChem CID60644479
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
SMILESCC(C)c1ccc(COC(=O)c2cc(Cl)ccc2N)cc1
InChIInChI=1S/C17H18ClNO2/c1-11(2)13-5-3-12(4-6-13)10-21-17(20)15-9-14(18)7-8-16(15)19/h3-9,11H,10,19H2,1-2H3
InChIKeyLORKWTDNSKQXJB-UHFFFAOYSA-N
XLogP4.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.40
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

(4-propan-2-ylphenyl)methyl 2-amino-4-chlorobenzoate
CID 60644459
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(4-bromophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 883580
2-amino-5-chloro-N-(4-propan-2-ylphenyl)benzamide
CID 6481533
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
CID 54941726
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate (CID 60644479) is (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate is CC(C)c1ccc(COC(=O)c2cc(Cl)ccc2N)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate?
The InChIKey is LORKWTDNSKQXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11(2)13-5-3-12(4-6-13)10-21-17(20)15-9-14(18)7-8-16(15)19/h3-9,11H,10,19H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate?
(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 60644479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).