2-chloro-6-(3-methoxy-3-methylbutoxy)aniline

C12H18ClNO2 — CID 106664854

IUPAC2-chloro-6-(3-methoxy-3-methylbutoxy)aniline
SMILESCOC(C)(C)CCOc1cccc(Cl)c1N
InChIInChI=1S/C12H18ClNO2/c1-12(2,15-3)7-8-16-10-6-4-5-9(13)11(10)14/h4-6H,7-8,14H2,1-3H3
InChIKeyKUJZIWRPBVBLFV-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline

2-chloro-6-(3-methoxy-3-methylbutoxy)aniline (PubChem CID 106664854) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline.

Molecular Properties

Compound Name2-chloro-6-(3-methoxy-3-methylbutoxy)aniline
PubChem CID106664854
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-chloro-6-(3-methoxy-3-methylbutoxy)aniline
SMILESCOC(C)(C)CCOc1cccc(Cl)c1N
InChIInChI=1S/C12H18ClNO2/c1-12(2,15-3)7-8-16-10-6-4-5-9(13)11(10)14/h4-6H,7-8,14H2,1-3H3
InChIKeyKUJZIWRPBVBLFV-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.12
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

2-bromo-3-(3-methoxy-3-methylbutoxy)pyridine
CID 102975066
(1S)-1-[2-methoxy-6-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 106665907
2-(2-butoxyethoxy)-6-chloroaniline
CID 104834987
3-fluoro-2-(3-methoxy-3-methylbutoxy)aniline
CID 103032548
2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033818
[2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 102975241
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
2-amino-3-(3,3-dimethylbutoxy)phenol
CID 114764205
5-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-4-amine
CID 106664938
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
CID 106665631
4-(3-methoxy-3-methylbutoxy)pyridin-3-amine
CID 106664857

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline?
The IUPAC name of 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline (CID 106664854) is 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline.
What is the SMILES notation for 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline?
The canonical SMILES for 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline is COC(C)(C)CCOc1cccc(Cl)c1N.
What is the InChIKey of 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline?
The InChIKey is KUJZIWRPBVBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,15-3)7-8-16-10-6-4-5-9(13)11(10)14/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline?
2-chloro-6-(3-methoxy-3-methylbutoxy)aniline has a molecular weight of 243.73 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methoxy-3-methylbutoxy)aniline is sourced from PubChem (CID 106664854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).