N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride

C23H34ClNO2 — CID 17333184

IUPACN-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OCCc2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C23H33NO2.ClH/c1-3-4-5-6-10-16-24-19-21-13-14-22(23(18-21)25-2)26-17-15-20-11-8-7-9-12-20;/h7-9,11-14,18,24H,3-6,10,15-17,19H2,1-2H3;1H
InChIKeyCXXVPMMWYBTKLD-UHFFFAOYSA-N
MW391.98 g/mol
LogP5.80
Rot. Bonds13

About N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride

N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride (PubChem CID 17333184) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
PubChem CID17333184
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC NameN-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OCCc2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C23H33NO2.ClH/c1-3-4-5-6-10-16-24-19-21-13-14-22(23(18-21)25-2)26-17-15-20-11-8-7-9-12-20;/h7-9,11-14,18,24H,3-6,10,15-17,19H2,1-2H3;1H
InChIKeyCXXVPMMWYBTKLD-UHFFFAOYSA-N
XLogP5.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.98
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333187
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile
CID 4724686

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride (CID 17333184) is N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1ccc(OCCc2ccccc2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is CXXVPMMWYBTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2.ClH/c1-3-4-5-6-10-16-24-19-21-13-14-22(23(18-21)25-2)26-17-15-20-11-8-7-9-12-20;/h7-9,11-14,18,24H,3-6,10,15-17,19H2,1-2H3;1H.
What are the key properties of N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride?
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 391.98 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17333184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).