N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride

C18H22ClNO2 — CID 6459446

IUPACN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cccc(OC)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H21NO2.ClH/c1-3-12-19-13-16-10-7-11-17(20-2)18(16)21-14-15-8-5-4-6-9-15;/h3-11,19H,1,12-14H2,2H3;1H
InChIKeyRBVKFBQGDAUYQS-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.97
Rot. Bonds8

About N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride

N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 6459446) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID6459446
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC NameN-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1cccc(OC)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H21NO2.ClH/c1-3-12-19-13-16-10-7-11-17(20-2)18(16)21-14-15-8-5-4-6-9-15;/h3-11,19H,1,12-14H2,2H3;1H
InChIKeyRBVKFBQGDAUYQS-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291700
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291687
N-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17289767
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2959356
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291272
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-yn-1-amine
CID 94074149
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
1-(3-methoxy-2-phenylmethoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 3162096
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine chloride
CID 53350927

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride (CID 6459446) is N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1cccc(OC)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is RBVKFBQGDAUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2.ClH/c1-3-12-19-13-16-10-7-11-17(20-2)18(16)21-14-15-8-5-4-6-9-15;/h3-11,19H,1,12-14H2,2H3;1H.
What are the key properties of N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride?
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 6459446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).