1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride

C14H20ClNO2 — CID 170889669

IUPAC1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
SMILESC#CCOc1ccc(CC(N)CC)cc1OC.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-4-8-17-13-7-6-11(9-12(15)5-2)10-14(13)16-3;/h1,6-7,10,12H,5,8-9,15H2,2-3H3;1H
InChIKeyHJCIHIAIIRZBHF-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.41
Rot. Bonds6

About 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride

1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride (PubChem CID 170889669) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
PubChem CID170889669
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
SMILESC#CCOc1ccc(CC(N)CC)cc1OC.Cl
InChIInChI=1S/C14H19NO2.ClH/c1-4-8-17-13-7-6-11(9-12(15)5-2)10-14(13)16-3;/h1,6-7,10,12H,5,8-9,15H2,2-3H3;1H
InChIKeyHJCIHIAIIRZBHF-UHFFFAOYSA-N
XLogP2.41
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-[4-[(E)-but-2-enoxy]-3-methoxyphenyl]butan-2-amine
CID 54928940
1-[4-(3-fluoropropoxy)-3-methoxyphenyl]butan-2-amine
CID 81114497
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455589
2-methoxy-4-[(Z)-4-(3-methoxy-4-prop-2-ynoxyphenyl)but-2-enyl]-1-prop-2-ynoxybenzene
CID 155770275
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
1-(3-prop-2-ynoxyphenyl)butan-2-amine
CID 60907609
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60908354
1-[4-(3,4-dimethoxyphenyl)phenyl]butan-2-amine
CID 170888861
1-[4-methoxy-3-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455598
1-[3-methoxy-4-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136595

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride?
The IUPAC name of 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride (CID 170889669) is 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride is C#CCOc1ccc(CC(N)CC)cc1OC.Cl.
What is the InChIKey of 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride?
The InChIKey is HJCIHIAIIRZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c1-4-8-17-13-7-6-11(9-12(15)5-2)10-14(13)16-3;/h1,6-7,10,12H,5,8-9,15H2,2-3H3;1H.
What are the key properties of 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride?
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 170889669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).