3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate

C14H18ClNO3 — CID 65166403

IUPAC3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
SMILESNc1ccc(Cl)c(C(=O)OCCCC2CCCO2)c1
InChIInChI=1S/C14H18ClNO3/c15-13-6-5-10(16)9-12(13)14(17)19-8-2-4-11-3-1-7-18-11/h5-6,9,11H,1-4,7-8,16H2
InChIKeyTVWIVKQITHHELL-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.04
Rot. Bonds5

About 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate

3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate (PubChem CID 65166403) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
PubChem CID65166403
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
SMILESNc1ccc(Cl)c(C(=O)OCCCC2CCCO2)c1
InChIInChI=1S/C14H18ClNO3/c15-13-6-5-10(16)9-12(13)14(17)19-8-2-4-11-3-1-7-18-11/h5-6,9,11H,1-4,7-8,16H2
InChIKeyTVWIVKQITHHELL-UHFFFAOYSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N-(5-amino-2-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 65157307
1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
CID 116609950
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
3-[(2S)-oxolan-2-yl]propyl thiophene-2-carboxylate
CID 99822015
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
5-amino-2-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430467
2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
CID 65166037
(4-methylmorpholin-2-yl)methyl 5-amino-2-chlorobenzoate
CID 79182901
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate?
The IUPAC name of 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate (CID 65166403) is 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate?
The canonical SMILES for 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate is Nc1ccc(Cl)c(C(=O)OCCCC2CCCO2)c1.
What is the InChIKey of 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate?
The InChIKey is TVWIVKQITHHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-13-6-5-10(16)9-12(13)14(17)19-8-2-4-11-3-1-7-18-11/h5-6,9,11H,1-4,7-8,16H2.
What are the key properties of 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate?
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate has a molecular weight of 283.75 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 65166403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).