4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline

C15H23ClN2O — CID 78948262

IUPAC4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESC[C@H](N)c1ccc(N(C)CC2CCCOC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-11(17)13-5-6-15(14(16)8-13)18(2)9-12-4-3-7-19-10-12/h5-6,8,11-12H,3-4,7,9-10,17H2,1-2H3/t11-,12?/m0/s1
InChIKeyPMRJOBBFGBKLQI-PXYINDEMSA-N
MW282.81 g/mol
LogP3.22
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline

4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline (PubChem CID 78948262) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
PubChem CID78948262
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESC[C@H](N)c1ccc(N(C)CC2CCCOC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-11(17)13-5-6-15(14(16)8-13)18(2)9-12-4-3-7-19-10-12/h5-6,8,11-12H,3-4,7,9-10,17H2,1-2H3/t11-,12?/m0/s1
InChIKeyPMRJOBBFGBKLQI-PXYINDEMSA-N
XLogP3.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline (CID 78948262) is 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline is C[C@H](N)c1ccc(N(C)CC2CCCOC2)c(Cl)c1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline?
The InChIKey is PMRJOBBFGBKLQI-PXYINDEMSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-11(17)13-5-6-15(14(16)8-13)18(2)9-12-4-3-7-19-10-12/h5-6,8,11-12H,3-4,7,9-10,17H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline?
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline has a molecular weight of 282.81 g/mol, XLogP of 3.22, 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]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 78948262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).