N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride

C17H23ClN2O2 — CID 6448499

IUPACN,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCCN(C)C)on1.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-14-13-16(21-18-14)10-9-15-7-4-5-8-17(15)20-12-6-11-19(2)3;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/b10-9+;
InChIKeyMANAPADXPITEHJ-RRABGKBLSA-N
MW322.84 g/mol
LogP3.91
Rot. Bonds7

About N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride

N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride (PubChem CID 6448499) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride
PubChem CID6448499
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC NameN,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride
SMILESCc1cc(/C=C/c2ccccc2OCCCN(C)C)on1.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-14-13-16(21-18-14)10-9-15-7-4-5-8-17(15)20-12-6-11-19(2)3;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/b10-9+;
InChIKeyMANAPADXPITEHJ-RRABGKBLSA-N
XLogP3.91
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride (CID 6448499) is N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride is Cc1cc(/C=C/c2ccccc2OCCCN(C)C)on1.Cl.
What is the InChIKey of N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride?
The InChIKey is MANAPADXPITEHJ-RRABGKBLSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-14-13-16(21-18-14)10-9-15-7-4-5-8-17(15)20-12-6-11-19(2)3;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/b10-9+;.
What are the key properties of N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride?
N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[(E)-2-(3-methyl-1,2-oxazol-5-yl)ethenyl]phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 6448499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).