1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine

C15H24N2O — CID 55236036

IUPAC1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
SMILESCc1cc(N2CCCOCC2)ccc1CC(C)N
InChIInChI=1S/C15H24N2O/c1-12-10-15(5-4-14(12)11-13(2)16)17-6-3-8-18-9-7-17/h4-5,10,13H,3,6-9,11,16H2,1-2H3
InChIKeyRCTBXALDMLBYRP-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.11
Rot. Bonds3

About 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine

1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine (PubChem CID 55236036) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
PubChem CID55236036
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
SMILESCc1cc(N2CCCOCC2)ccc1CC(C)N
InChIInChI=1S/C15H24N2O/c1-12-10-15(5-4-14(12)11-13(2)16)17-6-3-8-18-9-7-17/h4-5,10,13H,3,6-9,11,16H2,1-2H3
InChIKeyRCTBXALDMLBYRP-UHFFFAOYSA-N
XLogP2.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503923
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308
1-(2-ethoxy-4-morpholin-4-ylphenyl)propan-2-amine
CID 170864869
1-[3-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 63795228
4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 163692702
4-[3,5-dimethyl-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 135200886
1-(3-morpholin-4-ylphenyl)propan-2-amine
CID 117314833
1-[4-(3-ethoxypiperidin-1-yl)-2-methylphenyl]propan-2-amine
CID 63817795
[2-fluoro-4-(1,4-oxazepan-4-yl)phenyl]methanamine
CID 115366849
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine
CID 63816721
[4-(azepan-1-yl)-2-methylphenyl]methanol
CID 62136548
1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 63795074

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine (CID 55236036) is 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine is Cc1cc(N2CCCOCC2)ccc1CC(C)N.
What is the InChIKey of 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
The InChIKey is RCTBXALDMLBYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12-10-15(5-4-14(12)11-13(2)16)17-6-3-8-18-9-7-17/h4-5,10,13H,3,6-9,11,16H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine has a molecular weight of 248.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine is sourced from PubChem (CID 55236036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).