N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride

C12H18ClNO — CID 175308100

IUPACN-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNC(OCC)c1ccccc1.Cl
InChIInChI=1S/C12H17NO.ClH/c1-3-10-13-12(14-4-2)11-8-6-5-7-9-11;/h3,5-9,12-13H,1,4,10H2,2H3;1H
InChIKeyCMTOZPHLNAOEOD-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.92
Rot. Bonds6

About N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride

N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 175308100) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID175308100
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC NameN-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNC(OCC)c1ccccc1.Cl
InChIInChI=1S/C12H17NO.ClH/c1-3-10-13-12(14-4-2)11-8-6-5-7-9-11;/h3,5-9,12-13H,1,4,10H2,2H3;1H
InChIKeyCMTOZPHLNAOEOD-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride (CID 175308100) is N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride is C=CCNC(OCC)c1ccccc1.Cl.
What is the InChIKey of N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is CMTOZPHLNAOEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.ClH/c1-3-10-13-12(14-4-2)11-8-6-5-7-9-11;/h3,5-9,12-13H,1,4,10H2,2H3;1H.
What are the key properties of N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride?
N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 227.73 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy(phenyl)methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 175308100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).