N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride

C18H28Cl2N2O3 — CID 24747095

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESC=CCOc1c(Cl)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIInChI=1S/C18H27ClN2O3.ClH/c1-3-9-24-18-16(19)12-15(13-17(18)22-2)14-20-5-4-6-21-7-10-23-11-8-21;/h3,12-13,20H,1,4-11,14H2,2H3;1H
InChIKeyGNJMGDIKNOAOLD-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.15
Rot. Bonds10

About N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (PubChem CID 24747095) has the molecular formula C18H28Cl2N2O3 and a molecular weight of 391.34 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
PubChem CID24747095
Molecular FormulaC18H28Cl2N2O3
Molecular Weight391.34 g/mol
Exact Mass390.15
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESC=CCOc1c(Cl)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIInChI=1S/C18H27ClN2O3.ClH/c1-3-9-24-18-16(19)12-15(13-17(18)22-2)14-20-5-4-6-21-7-10-23-11-8-21;/h3,12-13,20H,1,4-11,14H2,2H3;1H
InChIKeyGNJMGDIKNOAOLD-UHFFFAOYSA-N
XLogP3.15
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-{[4-(Allyloxy)-3-chloro-5-ethoxyphenyl]carbonothioyl}pyrrolidine
CID 2219423
2-[(4-Butoxy-3-chloro-5-ethoxybenzyl)amino]-2-methyl-1-propanol
CID 2217251
N-(3-chloro-5-ethoxy-4-propoxybenzyl)-1-butanamine hydrochloride
CID 2962384
N-{3-chloro-4-[(2-chlorobenzyl)oxy]-5-methoxybenzyl}cyclopentanamine hydrochloride
CID 2962400
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2,4,4-trimethyl-2-pentanamine hydrochloride
CID 2978512
N'-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N,N-dimethyl-1,4-benzenediamine
CID 2215308
[3-(3-Chloro-5-methoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10173327
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine
CID 4715615
2-[(3-Chloro-4-ethoxy-5-methoxybenzyl)amino]-1-phenylethanol
CID 2996938
N'-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-N,N-dimethylpropane-1,3-diamine
CID 2227356
N-[4-(benzyloxy)-3-chloro-5-ethoxybenzyl]cyclopentanamine hydrochloride
CID 2950681
2-({3-Chloro-4-[(2,4-dichlorobenzyl)oxy]-5-methoxybenzyl}amino)ethanol hydrochloride
CID 2951020

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (CID 24747095) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is C=CCOc1c(Cl)cc(CNCCCN2CCOCC2)cc1OC.Cl.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The InChIKey is GNJMGDIKNOAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3.ClH/c1-3-9-24-18-16(19)12-15(13-17(18)22-2)14-20-5-4-6-21-7-10-23-11-8-21;/h3,12-13,20H,1,4-11,14H2,2H3;1H.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride has a molecular weight of 391.34 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 24747095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).