(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H20N2O2 — CID 62987389

IUPAC(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCOC(C)C2)ccc1N
InChIInChI=1S/C14H20N2O2/c1-10-8-12(4-5-13(10)15)14(17)16-6-3-7-18-11(2)9-16/h4-5,8,11H,3,6-7,9,15H2,1-2H3
InChIKeyCXJNGTJVOTWZFY-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.83
Rot. Bonds1

About (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62987389) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62987389
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCOC(C)C2)ccc1N
InChIInChI=1S/C14H20N2O2/c1-10-8-12(4-5-13(10)15)14(17)16-6-3-7-18-11(2)9-16/h4-5,8,11H,3,6-7,9,15H2,1-2H3
InChIKeyCXJNGTJVOTWZFY-UHFFFAOYSA-N
XLogP1.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.83
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-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
(2-amino-5-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55154457
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081648
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(3-amino-4-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone
CID 16775016
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968190

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62987389) is (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is Cc1cc(C(=O)N2CCCOC(C)C2)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is CXJNGTJVOTWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-8-12(4-5-13(10)15)14(17)16-6-3-7-18-11(2)9-16/h4-5,8,11H,3,6-7,9,15H2,1-2H3.
What are the key properties of (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62987389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).