N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

C16H23Cl2NO3 — CID 17290301

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESC=CCOc1c(Cl)cc(CNCC2CCCO2)cc1OC.Cl
InChIInChI=1S/C16H22ClNO3.ClH/c1-3-6-21-16-14(17)8-12(9-15(16)19-2)10-18-11-13-5-4-7-20-13;/h3,8-9,13,18H,1,4-7,10-11H2,2H3;1H
InChIKeyYTAHQKHAKGKJGZ-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.60
Rot. Bonds8

About N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (PubChem CID 17290301) has the molecular formula C16H23Cl2NO3 and a molecular weight of 348.27 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
PubChem CID17290301
Molecular FormulaC16H23Cl2NO3
Molecular Weight348.27 g/mol
Exact Mass347.11
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
SMILESC=CCOc1c(Cl)cc(CNCC2CCCO2)cc1OC.Cl
InChIInChI=1S/C16H22ClNO3.ClH/c1-3-6-21-16-14(17)8-12(9-15(16)19-2)10-18-11-13-5-4-7-20-13;/h3,8-9,13,18H,1,4-7,10-11H2,2H3;1H
InChIKeyYTAHQKHAKGKJGZ-UHFFFAOYSA-N
XLogP3.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 154879334
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290294
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51989753
N-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51995475
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51995766
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride (CID 17290301) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is C=CCOc1c(Cl)cc(CNCC2CCCO2)cc1OC.Cl.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
The InChIKey is YTAHQKHAKGKJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3.ClH/c1-3-6-21-16-14(17)8-12(9-15(16)19-2)10-18-11-13-5-4-7-20-13;/h3,8-9,13,18H,1,4-7,10-11H2,2H3;1H.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride has a molecular weight of 348.27 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 17290301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).