1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine

C13H20ClNO2 — CID 62912402

IUPAC1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
SMILESCC(C)OCCOc1ccc(C(C)N)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-9(2)16-6-7-17-13-5-4-11(10(3)15)8-12(13)14/h4-5,8-10H,6-7,15H2,1-3H3
InChIKeyWHDZMUVHKNQUOX-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.16
Rot. Bonds6

About 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine

1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine (PubChem CID 62912402) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
PubChem CID62912402
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
SMILESCC(C)OCCOc1ccc(C(C)N)cc1Cl
InChIInChI=1S/C13H20ClNO2/c1-9(2)16-6-7-17-13-5-4-11(10(3)15)8-12(13)14/h4-5,8-10H,6-7,15H2,1-3H3
InChIKeyWHDZMUVHKNQUOX-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
CID 104805590
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
1-[4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 43189064
1-[3-chloro-4-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 115649377
(1S)-1-[3-chloro-4-(furan-2-ylmethoxy)phenyl]ethanamine
CID 78937702
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine (CID 62912402) is 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine is CC(C)OCCOc1ccc(C(C)N)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
The InChIKey is WHDZMUVHKNQUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9(2)16-6-7-17-13-5-4-11(10(3)15)8-12(13)14/h4-5,8-10H,6-7,15H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine?
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine has a molecular weight of 257.76 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine is sourced from PubChem (CID 62912402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).