1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone

C13H16ClNO2 — CID 64915585

IUPAC1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
SMILESNc1cc(Cl)ccc1C(=O)CC1CCOCC1
InChIInChI=1S/C13H16ClNO2/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7,15H2
InChIKeyNKAMBGPXXZFWHL-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.92
Rot. Bonds3

About 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone

1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone (PubChem CID 64915585) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
PubChem CID64915585
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
SMILESNc1cc(Cl)ccc1C(=O)CC1CCOCC1
InChIInChI=1S/C13H16ClNO2/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7,15H2
InChIKeyNKAMBGPXXZFWHL-UHFFFAOYSA-N
XLogP2.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.92
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-(2-amino-4-chlorophenyl)-2-cyclobutylethanone
CID 65458104
1-(5-chloro-2-methoxyphenyl)-2-(oxan-4-yl)ethanone
CID 114969178
1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
CID 116609881
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
oxolan-3-yl 2-amino-4-chlorobenzoate
CID 63557456
2-amino-4-chloro-N-(oxolan-3-yl)benzamide
CID 80717146
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline
CID 81175716
2-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16793100
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396
1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
CID 114969186
(2-amino-4-chlorophenyl)-(oxan-3-yl)methanone;hydrochloride
CID 122164181

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone (CID 64915585) is 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone is Nc1cc(Cl)ccc1C(=O)CC1CCOCC1.
What is the InChIKey of 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is NKAMBGPXXZFWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-10-1-2-11(12(15)8-10)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7,15H2.
What are the key properties of 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone?
1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone has a molecular weight of 253.73 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 64915585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).