2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine

C17H28ClNO — CID 170888183

IUPAC2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine
SMILESCOc1c(Cl)cc(C(C)(C)CC(C)(C)C)cc1CCN
InChIInChI=1S/C17H28ClNO/c1-16(2,3)11-17(4,5)13-9-12(7-8-19)15(20-6)14(18)10-13/h9-10H,7-8,11,19H2,1-6H3
InChIKeyQIKMGSZLRBPWKX-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.56
Rot. Bonds5

About 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine

2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine (PubChem CID 170888183) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine
PubChem CID170888183
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC Name2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine
SMILESCOc1c(Cl)cc(C(C)(C)CC(C)(C)C)cc1CCN
InChIInChI=1S/C17H28ClNO/c1-16(2,3)11-17(4,5)13-9-12(7-8-19)15(20-6)14(18)10-13/h9-10H,7-8,11,19H2,1-6H3
InChIKeyQIKMGSZLRBPWKX-UHFFFAOYSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-2-methoxy-5-(2-methylbutan-2-yl)phenyl]ethanamine
CID 170888180
2-(5-tert-butyl-3-chloro-2-methoxyphenyl)ethanamine
CID 83899229
3-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117422606
1-[3-chloro-2-methoxy-5-(2-methylbutan-2-yl)phenyl]propan-2-amine;hydrochloride
CID 170894041
2-[3-chloro-5-(ethoxymethyl)-2-methoxyphenyl]ethanamine
CID 170888160
4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine
CID 117471026
3-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-amine
CID 83887887
1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine
CID 117398158
1,3-dimethoxy-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 144886169
1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]propan-2-amine;hydrochloride
CID 170893973
2-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 88540322
1-[3-chloro-2-(cyclopropylmethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethane-1,2-diamine
CID 170894989

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine (CID 170888183) is 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine is COc1c(Cl)cc(C(C)(C)CC(C)(C)C)cc1CCN.
What is the InChIKey of 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine?
The InChIKey is QIKMGSZLRBPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-16(2,3)11-17(4,5)13-9-12(7-8-19)15(20-6)14(18)10-13/h9-10H,7-8,11,19H2,1-6H3.
What are the key properties of 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine?
2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine has a molecular weight of 297.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 170888183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).