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

C17H26BrClN2O2 — CID 11979295

IUPACN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNCCCN1CCOCC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-2-10-22-17-5-4-16(18)13-15(17)14-19-6-3-7-20-8-11-21-12-9-20;/h2,4-5,13,19H,1,3,6-12,14H2;1H
InChIKeyRJCQSJXJWINFRH-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.25
Rot. Bonds9

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

N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (PubChem CID 11979295) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
PubChem CID11979295
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNCCCN1CCOCC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-2-10-22-17-5-4-16(18)13-15(17)14-19-6-3-7-20-8-11-21-12-9-20;/h2,4-5,13,19H,1,3,6-12,14H2;1H
InChIKeyRJCQSJXJWINFRH-UHFFFAOYSA-N
XLogP3.25
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (CID 11979295) is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is C=CCOc1ccc(Br)cc1CNCCCN1CCOCC1.Cl.
What is the InChIKey of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The InChIKey is RJCQSJXJWINFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.ClH/c1-2-10-22-17-5-4-16(18)13-15(17)14-19-6-3-7-20-8-11-21-12-9-20;/h2,4-5,13,19H,1,3,6-12,14H2;1H.
What are the key properties of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride has a molecular weight of 405.76 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 11979295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).