N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride

C13H21Cl2NO2 — CID 17292224

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(Cl)c(OC)c(OCC)c1.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-4-6-15-9-10-7-11(14)13(16-3)12(8-10)17-5-2;/h7-8,15H,4-6,9H2,1-3H3;1H
InChIKeyMZOYTCJCAGNUIM-UHFFFAOYSA-N
MW294.22 g/mol
LogP3.67
Rot. Bonds7

About N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17292224) has the molecular formula C13H21Cl2NO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17292224
Molecular FormulaC13H21Cl2NO2
Molecular Weight294.22 g/mol
Exact Mass293.09
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(Cl)c(OC)c(OCC)c1.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-4-6-15-9-10-7-11(14)13(16-3)12(8-10)17-5-2;/h7-8,15H,4-6,9H2,1-3H3;1H
InChIKeyMZOYTCJCAGNUIM-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.67
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-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332519
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128569
ethyl 2-[2-chloro-6-ethoxy-4-(propylaminomethyl)phenoxy]propanoate;hydrochloride
CID 163337708
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17292155
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17292224) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride is CCCNCc1cc(Cl)c(OC)c(OCC)c1.Cl.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is MZOYTCJCAGNUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2.ClH/c1-4-6-15-9-10-7-11(14)13(16-3)12(8-10)17-5-2;/h7-8,15H,4-6,9H2,1-3H3;1H.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 294.22 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17292224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).