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

C18H28BrClN2O3 — CID 24746788

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESC=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIInChI=1S/C18H27BrN2O3.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
InChIKeyCCNRFBWHQFYXBH-UHFFFAOYSA-N
MW435.79 g/mol
LogP3.26
Rot. Bonds10

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

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (PubChem CID 24746788) has the molecular formula C18H28BrClN2O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
PubChem CID24746788
Molecular FormulaC18H28BrClN2O3
Molecular Weight435.79 g/mol
Exact Mass434.10
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESC=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl
InChIInChI=1S/C18H27BrN2O3.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
InChIKeyCCNRFBWHQFYXBH-UHFFFAOYSA-N
XLogP3.26
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (CID 24746788) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is C=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC.Cl.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The InChIKey is CCNRFBWHQFYXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3.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-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride has a molecular weight of 435.79 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 24746788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).