3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline

C12H16ClNO2 — CID 26189169

IUPAC3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
SMILESNc1cccc(Cl)c1OC[C@@H]1CCCCO1
InChIInChI=1S/C12H16ClNO2/c13-10-5-3-6-11(14)12(10)16-8-9-4-1-2-7-15-9/h3,5-6,9H,1-2,4,7-8,14H2/t9-/m0/s1
InChIKeyLQSKRGNJICEUBA-VIFPVBQESA-N
MW241.72 g/mol
LogP2.87
Rot. Bonds3

About 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline

3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline (PubChem CID 26189169) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline.

Molecular Properties

Compound Name3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
PubChem CID26189169
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
SMILESNc1cccc(Cl)c1OC[C@@H]1CCCCO1
InChIInChI=1S/C12H16ClNO2/c13-10-5-3-6-11(14)12(10)16-8-9-4-1-2-7-15-9/h3,5-6,9H,1-2,4,7-8,14H2/t9-/m0/s1
InChIKeyLQSKRGNJICEUBA-VIFPVBQESA-N
XLogP2.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(oxolan-2-ylmethoxy)aniline
CID 43187374
3-chloro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 107716147
1-[3-chloro-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608637
2-chloro-6-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 62497722
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
N-[[3-chloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115954695
6-(oxan-2-ylmethoxy)pyridine-2,3-diamine
CID 79827597
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
(2S)-2-[(2,6-dichlorophenoxy)methyl]morpholine
CID 42048862
2-chloro-6-(oxan-2-ylmethyl)aniline
CID 105483580
[3-chloro-6-(oxan-2-ylmethoxy)-2-pyridinyl]methanamine
CID 55058525

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline?
The IUPAC name of 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline (CID 26189169) is 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline.
What is the SMILES notation for 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline?
The canonical SMILES for 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline is Nc1cccc(Cl)c1OC[C@@H]1CCCCO1.
What is the InChIKey of 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline?
The InChIKey is LQSKRGNJICEUBA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-10-5-3-6-11(14)12(10)16-8-9-4-1-2-7-15-9/h3,5-6,9H,1-2,4,7-8,14H2/t9-/m0/s1.
What are the key properties of 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline?
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline has a molecular weight of 241.72 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline is sourced from PubChem (CID 26189169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).