1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone

C12H14ClNO2 — CID 65159863

IUPAC1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone
SMILESNc1ccc(C(=O)CC2CCCO2)cc1Cl
InChIInChI=1S/C12H14ClNO2/c13-10-6-8(3-4-11(10)14)12(15)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7,14H2
InChIKeyOTNJTLXKPUMMCX-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.67
Rot. Bonds3

About 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone

1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone (PubChem CID 65159863) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone
PubChem CID65159863
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone
SMILESNc1ccc(C(=O)CC2CCCO2)cc1Cl
InChIInChI=1S/C12H14ClNO2/c13-10-6-8(3-4-11(10)14)12(15)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7,14H2
InChIKeyOTNJTLXKPUMMCX-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.67
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

1-(4-aminophenyl)-2-(oxolan-2-yl)ethanone
CID 65159707
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
2-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 55116317
1-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798272
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
CID 116609950
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
N-(2,6-dichlorophenyl)-2-(oxolan-2-yl)acetamide
CID 110696672
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81200951
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone (CID 65159863) is 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone is Nc1ccc(C(=O)CC2CCCO2)cc1Cl.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone?
The InChIKey is OTNJTLXKPUMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-6-8(3-4-11(10)14)12(15)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7,14H2.
What are the key properties of 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone?
1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone has a molecular weight of 239.70 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 65159863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).