(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride

C13H18Cl2N2O2 — CID 119771955

IUPAC(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(N)cc2Cl)CCCO1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-9-8-16(5-2-6-18-9)13(17)11-4-3-10(15)7-12(11)14;/h3-4,7,9H,2,5-6,8,15H2,1H3;1H
InChIKeyXUTXWJSAWQHEEN-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.60
Rot. Bonds1

About (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride

(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride (PubChem CID 119771955) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
PubChem CID119771955
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(N)cc2Cl)CCCO1.Cl
InChIInChI=1S/C13H17ClN2O2.ClH/c1-9-8-16(5-2-6-18-9)13(17)11-4-3-10(15)7-12(11)14;/h3-4,7,9H,2,5-6,8,15H2,1H3;1H
InChIKeyXUTXWJSAWQHEEN-UHFFFAOYSA-N
XLogP2.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.60
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-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
(4-amino-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 119671331
(5-amino-2-chlorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 16773432
(4-amino-2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 16775580
(5-amino-2-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987911
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81205390
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102931481
(4-amino-2-chlorophenyl)-(2,5-dimethylmorpholin-4-yl)methanone;hydrochloride
CID 119729193
(5-chloro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967669
(4-amino-2-chlorophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119821044
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589993
(4-amino-2-chlorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916789

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride?
The IUPAC name of (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride (CID 119771955) is (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride?
The canonical SMILES for (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride is CC1CN(C(=O)c2ccc(N)cc2Cl)CCCO1.Cl.
What is the InChIKey of (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride?
The InChIKey is XUTXWJSAWQHEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.ClH/c1-9-8-16(5-2-6-18-9)13(17)11-4-3-10(15)7-12(11)14;/h3-4,7,9H,2,5-6,8,15H2,1H3;1H.
What are the key properties of (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride?
(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride has a molecular weight of 305.20 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119771955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).