2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline

C12H16Cl2N2O — CID 82833111

IUPAC2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
SMILESNc1c(Cl)cc(CNCC2CCCO2)cc1Cl
InChIInChI=1S/C12H16Cl2N2O/c13-10-4-8(5-11(14)12(10)15)6-16-7-9-2-1-3-17-9/h4-5,9,16H,1-3,6-7,15H2
InChIKeyZLPBJOUOCXIFSD-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.84
Rot. Bonds4

About 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline

2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline (PubChem CID 82833111) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
PubChem CID82833111
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
SMILESNc1c(Cl)cc(CNCC2CCCO2)cc1Cl
InChIInChI=1S/C12H16Cl2N2O/c13-10-4-8(5-11(14)12(10)15)6-16-7-9-2-1-3-17-9/h4-5,9,16H,1-3,6-7,15H2
InChIKeyZLPBJOUOCXIFSD-UHFFFAOYSA-N
XLogP2.84
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(3,5-dichlorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014706
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51989753
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 3156818

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline?
The IUPAC name of 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline (CID 82833111) is 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline is Nc1c(Cl)cc(CNCC2CCCO2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline?
The InChIKey is ZLPBJOUOCXIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c13-10-4-8(5-11(14)12(10)15)6-16-7-9-2-1-3-17-9/h4-5,9,16H,1-3,6-7,15H2.
What are the key properties of 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline?
2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline has a molecular weight of 275.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline is sourced from PubChem (CID 82833111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).