1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine

C14H21ClN2O — CID 62973443

IUPAC1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1N1CCCOC(C)C1
InChIInChI=1S/C14H21ClN2O/c1-11-10-17(7-4-8-18-11)14-6-3-5-13(15)12(14)9-16-2/h3,5-6,11,16H,4,7-10H2,1-2H3
InChIKeyQBVQTZTZGIMXQG-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.67
Rot. Bonds3

About 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine

1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine (PubChem CID 62973443) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine
PubChem CID62973443
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1N1CCCOC(C)C1
InChIInChI=1S/C14H21ClN2O/c1-11-10-17(7-4-8-18-11)14-6-3-5-13(15)12(14)9-16-2/h3,5-6,11,16H,4,7-10H2,1-2H3
InChIKeyQBVQTZTZGIMXQG-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine (CID 62973443) is 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine is CNCc1c(Cl)cccc1N1CCCOC(C)C1.
What is the InChIKey of 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is QBVQTZTZGIMXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11-10-17(7-4-8-18-11)14-6-3-5-13(15)12(14)9-16-2/h3,5-6,11,16H,4,7-10H2,1-2H3.
What are the key properties of 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine?
1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 268.79 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 62973443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).