N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine

C17H27ClN2O — CID 114848548

IUPACN-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
SMILESCN(c1cc(Cl)ccc1CNC(C)(C)C)C1CCOCC1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-12-13-5-6-14(18)11-16(13)20(4)15-7-9-21-10-8-15/h5-6,11,15,19H,7-10,12H2,1-4H3
InChIKeyZKJPIYWAFXKXOD-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds4

About N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine

N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine (PubChem CID 114848548) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
PubChem CID114848548
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
SMILESCN(c1cc(Cl)ccc1CNC(C)(C)C)C1CCOCC1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-12-13-5-6-14(18)11-16(13)20(4)15-7-9-21-10-8-15/h5-6,11,15,19H,7-10,12H2,1-4H3
InChIKeyZKJPIYWAFXKXOD-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine?
The IUPAC name of N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine (CID 114848548) is N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine is CN(c1cc(Cl)ccc1CNC(C)(C)C)C1CCOCC1.
What is the InChIKey of N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine?
The InChIKey is ZKJPIYWAFXKXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-17(2,3)19-12-13-5-6-14(18)11-16(13)20(4)15-7-9-21-10-8-15/h5-6,11,15,19H,7-10,12H2,1-4H3.
What are the key properties of N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine?
N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine has a molecular weight of 310.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine is sourced from PubChem (CID 114848548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).