2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate

C14H18BrNO3 — CID 107873699

IUPAC2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCCC1CCCO1
InChIInChI=1S/C14H18BrNO3/c1-9-12(7-10(15)8-13(9)16)14(17)19-6-4-11-3-2-5-18-11/h7-8,11H,2-6,16H2,1H3
InChIKeyQRMDEVJRRTYUEN-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.07
Rot. Bonds4

About 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate

2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873699) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873699
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCCC1CCCO1
InChIInChI=1S/C14H18BrNO3/c1-9-12(7-10(15)8-13(9)16)14(17)19-6-4-11-3-2-5-18-11/h7-8,11H,2-6,16H2,1H3
InChIKeyQRMDEVJRRTYUEN-UHFFFAOYSA-N
XLogP3.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxolan-2-yl)ethyl 5-amino-2-methylbenzoate
CID 65166146
2-(oxolan-2-yl)ethyl 4-amino-2-methylbenzoate
CID 65166044
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
3-bromo-5-[2-(oxolan-2-yl)ethoxy]aniline
CID 103588138
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
CID 65166403
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
5-bromo-2-methyl-3-[1-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 107873980
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate (CID 107873699) is 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCCC1CCCO1.
What is the InChIKey of 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is QRMDEVJRRTYUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-12(7-10(15)8-13(9)16)14(17)19-6-4-11-3-2-5-18-11/h7-8,11H,2-6,16H2,1H3.
What are the key properties of 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate?
2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 328.21 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).