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

C17H27ClN2O — CID 63071512

IUPACN-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC1CN(c2cccc(Cl)c2CNC(C)(C)C)CCCO1
InChIInChI=1S/C17H27ClN2O/c1-13-12-20(9-6-10-21-13)16-8-5-7-15(18)14(16)11-19-17(2,3)4/h5,7-8,13,19H,6,9-12H2,1-4H3
InChIKeyLCRZXUDRMNQUBA-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds3

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

N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63071512) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63071512
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC1CN(c2cccc(Cl)c2CNC(C)(C)C)CCCO1
InChIInChI=1S/C17H27ClN2O/c1-13-12-20(9-6-10-21-13)16-8-5-7-15(18)14(16)11-19-17(2,3)4/h5,7-8,13,19H,6,9-12H2,1-4H3
InChIKeyLCRZXUDRMNQUBA-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 63071512) is N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine is CC1CN(c2cccc(Cl)c2CNC(C)(C)C)CCCO1.
What is the InChIKey of N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is LCRZXUDRMNQUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13-12-20(9-6-10-21-13)16-8-5-7-15(18)14(16)11-19-17(2,3)4/h5,7-8,13,19H,6,9-12H2,1-4H3.
What are the key properties of N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 310.87 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63071512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).