(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone

C13H18N2O2 — CID 55151996

IUPAC(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCCOCC2)cc1N
InChIInChI=1S/C13H18N2O2/c1-10-3-4-11(9-12(10)14)13(16)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyQBCXKPSQXWTEOS-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.44
Rot. Bonds1

About (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone

(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 55151996) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID55151996
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCCOCC2)cc1N
InChIInChI=1S/C13H18N2O2/c1-10-3-4-11(9-12(10)14)13(16)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyQBCXKPSQXWTEOS-UHFFFAOYSA-N
XLogP1.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.44
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

(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54976973
(3,4-dimethylphenyl)-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 110365079
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
(3-ethenyl-4-methylphenyl)-morpholin-4-ylmethanone
CID 154827558
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
(3-amino-4-methylphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 61428416
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone (CID 55151996) is (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone is Cc1ccc(C(=O)N2CCCOCC2)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is QBCXKPSQXWTEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-3-4-11(9-12(10)14)13(16)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone?
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 55151996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).