2-chloro-6-(oxan-2-ylmethyl)aniline

C12H16ClNO — CID 105483580

IUPAC2-chloro-6-(oxan-2-ylmethyl)aniline
SMILESNc1c(Cl)cccc1CC1CCCCO1
InChIInChI=1S/C12H16ClNO/c13-11-6-3-4-9(12(11)14)8-10-5-1-2-7-15-10/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyTXUOEZLJBNLWIK-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.03
Rot. Bonds2

About 2-chloro-6-(oxan-2-ylmethyl)aniline

2-chloro-6-(oxan-2-ylmethyl)aniline (PubChem CID 105483580) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-chloro-6-(oxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-6-(oxan-2-ylmethyl)aniline
PubChem CID105483580
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-chloro-6-(oxan-2-ylmethyl)aniline
SMILESNc1c(Cl)cccc1CC1CCCCO1
InChIInChI=1S/C12H16ClNO/c13-11-6-3-4-9(12(11)14)8-10-5-1-2-7-15-10/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyTXUOEZLJBNLWIK-UHFFFAOYSA-N
XLogP3.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(oxan-2-ylmethyl)aniline
CID 105463137
2-chloro-6-(cyclopropylmethyl)aniline
CID 105439830
2-methoxy-6-(oxolan-2-ylmethyl)aniline
CID 105460600
2-[(2-fluorophenyl)methyl]oxane
CID 20724373
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
CID 26189169
2-amino-3-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 115540489
2-chloro-6-(pyrrolidin-2-ylmethyl)aniline
CID 105464674
1-[3-chloro-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608637
2-benzyloxepane
CID 14272917
N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458212
3-chloro-2-(oxolan-2-ylmethoxy)aniline
CID 43187374
[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanamine
CID 112607668

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(oxan-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-6-(oxan-2-ylmethyl)aniline (CID 105483580) is 2-chloro-6-(oxan-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-6-(oxan-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-6-(oxan-2-ylmethyl)aniline is Nc1c(Cl)cccc1CC1CCCCO1.
What is the InChIKey of 2-chloro-6-(oxan-2-ylmethyl)aniline?
The InChIKey is TXUOEZLJBNLWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c13-11-6-3-4-9(12(11)14)8-10-5-1-2-7-15-10/h3-4,6,10H,1-2,5,7-8,14H2.
What are the key properties of 2-chloro-6-(oxan-2-ylmethyl)aniline?
2-chloro-6-(oxan-2-ylmethyl)aniline has a molecular weight of 225.72 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxan-2-ylmethyl)aniline is sourced from PubChem (CID 105483580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).