4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline

C15H24N2O — CID 63711877

IUPAC4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
SMILESC[C@H](N)c1ccc(N(C)CC2CCOCC2)cc1
InChIInChI=1S/C15H24N2O/c1-12(16)14-3-5-15(6-4-14)17(2)11-13-7-9-18-10-8-13/h3-6,12-13H,7-11,16H2,1-2H3/t12-/m0/s1
InChIKeyPGTRRUCQJPCKIT-LBPRGKRZSA-N
MW248.37 g/mol
LogP2.57
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline

4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 63711877) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
PubChem CID63711877
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
SMILESC[C@H](N)c1ccc(N(C)CC2CCOCC2)cc1
InChIInChI=1S/C15H24N2O/c1-12(16)14-3-5-15(6-4-14)17(2)11-13-7-9-18-10-8-13/h3-6,12-13H,7-11,16H2,1-2H3/t12-/m0/s1
InChIKeyPGTRRUCQJPCKIT-LBPRGKRZSA-N
XLogP2.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline (CID 63711877) is 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline is C[C@H](N)c1ccc(N(C)CC2CCOCC2)cc1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is PGTRRUCQJPCKIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12(16)14-3-5-15(6-4-14)17(2)11-13-7-9-18-10-8-13/h3-6,12-13H,7-11,16H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 248.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 63711877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).