(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine

C15H20ClNO — CID 114189793

IUPAC(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCC#CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H20ClNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,9,17H2,1-4H3/t11-/m0/s1
InChIKeyOXFNMOIEBAMWDK-NSHDSACASA-N
MW265.78 g/mol
LogP3.79
Rot. Bonds3

About (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine

(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine (PubChem CID 114189793) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
PubChem CID114189793
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCC#CC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H20ClNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,9,17H2,1-4H3/t11-/m0/s1
InChIKeyOXFNMOIEBAMWDK-NSHDSACASA-N
XLogP3.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
CID 114189997
(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
CID 104805590
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
3-chloro-4-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189744
1-[5-bromo-2-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189769
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
1-[3-chloro-4-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 115649377

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine (CID 114189793) is (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine is C[C@H](N)c1ccc(OCC#CC(C)(C)C)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
The InChIKey is OXFNMOIEBAMWDK-NSHDSACASA-N. The full InChI is InChI=1S/C15H20ClNO/c1-11(17)12-6-7-14(13(16)10-12)18-9-5-8-15(2,3)4/h6-7,10-11H,9,17H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine has a molecular weight of 265.78 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine is sourced from PubChem (CID 114189793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).