2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine

C14H22ClNO — CID 112615068

IUPAC2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
SMILESCC(C)CCCOc1c(Cl)cccc1CCN
InChIInChI=1S/C14H22ClNO/c1-11(2)5-4-10-17-14-12(8-9-16)6-3-7-13(14)15/h3,6-7,11H,4-5,8-10,16H2,1-2H3
InChIKeyQBWQZYJSPSUYQQ-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.66
Rot. Bonds7

About 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine

2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine (PubChem CID 112615068) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
PubChem CID112615068
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
SMILESCC(C)CCCOc1c(Cl)cccc1CCN
InChIInChI=1S/C14H22ClNO/c1-11(2)5-4-10-17-14-12(8-9-16)6-3-7-13(14)15/h3,6-7,11H,4-5,8-10,16H2,1-2H3
InChIKeyQBWQZYJSPSUYQQ-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 112614997
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 112608537
2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106728453
[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 112612739
2-[2-(2-aminoethyl)-6-chlorophenoxy]propanamide
CID 112615054
2-[3-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 115957801
1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615570
2-[3-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 115957754
2-[2-(2-aminoethyl)-6-chlorophenoxy]-N-ethylacetamide
CID 112615081
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
[3-fluoro-2-(4-methylpentoxy)phenyl]methanol
CID 112613210
N-[[3-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 115954574

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine (CID 112615068) is 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine is CC(C)CCCOc1c(Cl)cccc1CCN.
What is the InChIKey of 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine?
The InChIKey is QBWQZYJSPSUYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(2)5-4-10-17-14-12(8-9-16)6-3-7-13(14)15/h3,6-7,11H,4-5,8-10,16H2,1-2H3.
What are the key properties of 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine?
2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine has a molecular weight of 255.79 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine is sourced from PubChem (CID 112615068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).