5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride

C16H25Cl2NO3 — CID 17211747

IUPAC5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
SMILESC=CCOc1c(Cl)cc(CNCCCCCO)cc1OC.Cl
InChIInChI=1S/C16H24ClNO3.ClH/c1-3-9-21-16-14(17)10-13(11-15(16)20-2)12-18-7-5-4-6-8-19;/h3,10-11,18-19H,1,4-9,12H2,2H3;1H
InChIKeyKHWPPVAVKMRSLV-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.59
Rot. Bonds11

About 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride

5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride (PubChem CID 17211747) has the molecular formula C16H25Cl2NO3 and a molecular weight of 350.29 g/mol. Its IUPAC name is 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
PubChem CID17211747
Molecular FormulaC16H25Cl2NO3
Molecular Weight350.29 g/mol
Exact Mass349.12
IUPAC Name5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
SMILESC=CCOc1c(Cl)cc(CNCCCCCO)cc1OC.Cl
InChIInChI=1S/C16H24ClNO3.ClH/c1-3-9-21-16-14(17)10-13(11-15(16)20-2)12-18-7-5-4-6-8-19;/h3,10-11,18-19H,1,4-9,12H2,2H3;1H
InChIKeyKHWPPVAVKMRSLV-UHFFFAOYSA-N
XLogP3.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
6-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702314
5-[2-chloro-6-methoxy-4-(methylaminomethyl)phenoxy]pentan-1-ol
CID 62227458
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
The IUPAC name of 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride (CID 17211747) is 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride.
What is the SMILES notation for 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
The canonical SMILES for 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride is C=CCOc1c(Cl)cc(CNCCCCCO)cc1OC.Cl.
What is the InChIKey of 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
The InChIKey is KHWPPVAVKMRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3.ClH/c1-3-9-21-16-14(17)10-13(11-15(16)20-2)12-18-7-5-4-6-8-19;/h3,10-11,18-19H,1,4-9,12H2,2H3;1H.
What are the key properties of 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride has a molecular weight of 350.29 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride is sourced from PubChem (CID 17211747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).