1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine

C14H20ClNO — CID 114471551

IUPAC1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine
SMILESC=C(C)CCOc1ccc(Cl)cc1C(C)NC
InChIInChI=1S/C14H20ClNO/c1-10(2)7-8-17-14-6-5-12(15)9-13(14)11(3)16-4/h5-6,9,11,16H,1,7-8H2,2-4H3
InChIKeyBIHBPTCVWRVYPA-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.97
Rot. Bonds6

About 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine

1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine (PubChem CID 114471551) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine
PubChem CID114471551
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine
SMILESC=C(C)CCOc1ccc(Cl)cc1C(C)NC
InChIInChI=1S/C14H20ClNO/c1-10(2)7-8-17-14-6-5-12(15)9-13(14)11(3)16-4/h5-6,9,11,16H,1,7-8H2,2-4H3
InChIKeyBIHBPTCVWRVYPA-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 104929578
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
1-[5-chloro-2-(3-methylbutoxy)phenyl]-N-methylethanamine
CID 55135205
1-(5-chloro-2-octoxyphenyl)-N-methylethanamine
CID 63499596
1-[5-chloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]-N-methylethanamine
CID 103177693
1-[5-chloro-2-(ethoxymethoxy)phenyl]-N-methylethanamine
CID 65369845
1-[5-chloro-2-(2-thiophen-2-ylethoxy)phenyl]-N-methylethanamine
CID 63775283
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylethanamine
CID 62073023
1-[5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 103046401
3-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63364651
2-[4-chloro-2-[1-(methylamino)ethyl]phenoxy]-N-pentan-3-ylacetamide
CID 62074581
N-[1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethyl]propan-1-amine
CID 114471492

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine (CID 114471551) is 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine is C=C(C)CCOc1ccc(Cl)cc1C(C)NC.
What is the InChIKey of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine?
The InChIKey is BIHBPTCVWRVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(2)7-8-17-14-6-5-12(15)9-13(14)11(3)16-4/h5-6,9,11,16H,1,7-8H2,2-4H3.
What are the key properties of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine?
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine has a molecular weight of 253.77 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 114471551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).