N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride

C16H26ClNO2 — CID 2959787

IUPACN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESC=CCOc1ccc(CNCCCC)cc1OCC.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-4-7-10-17-13-14-8-9-15(19-11-5-2)16(12-14)18-6-3;/h5,8-9,12,17H,2,4,6-7,10-11,13H2,1,3H3;1H
InChIKeyLYKKBOXMAPIKPT-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.96
Rot. Bonds10

About N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride (PubChem CID 2959787) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
PubChem CID2959787
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
SMILESC=CCOc1ccc(CNCCCC)cc1OCC.Cl
InChIInChI=1S/C16H25NO2.ClH/c1-4-7-10-17-13-14-8-9-15(19-11-5-2)16(12-14)18-6-3;/h5,8-9,12,17H,2,4,6-7,10-11,13H2,1,3H3;1H
InChIKeyLYKKBOXMAPIKPT-UHFFFAOYSA-N
XLogP3.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6457782
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212068
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)methanamine
CID 2213977
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 60882028

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride (CID 2959787) is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride is C=CCOc1ccc(CNCCCC)cc1OCC.Cl.
What is the InChIKey of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride?
The InChIKey is LYKKBOXMAPIKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.ClH/c1-4-7-10-17-13-14-8-9-15(19-11-5-2)16(12-14)18-6-3;/h5,8-9,12,17H,2,4,6-7,10-11,13H2,1,3H3;1H.
What are the key properties of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride?
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride has a molecular weight of 299.84 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 2959787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).