N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride

C20H27Cl2NO3 — CID 17157533

IUPACN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cc(Cl)cc(OC)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H26ClNO3.ClH/c1-3-24-11-7-10-22-14-17-12-18(21)13-19(23-2)20(17)25-15-16-8-5-4-6-9-16;/h4-6,8-9,12-13,22H,3,7,10-11,14-15H2,1-2H3;1H
InChIKeyYFELHSDHQPZGEJ-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.87
Rot. Bonds11

About N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride (PubChem CID 17157533) has the molecular formula C20H27Cl2NO3 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
PubChem CID17157533
Molecular FormulaC20H27Cl2NO3
Molecular Weight400.35 g/mol
Exact Mass399.14
IUPAC NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cc(Cl)cc(OC)c1OCc1ccccc1.Cl
InChIInChI=1S/C20H26ClNO3.ClH/c1-3-24-11-7-10-22-14-17-12-18(21)13-19(23-2)20(17)25-15-16-8-5-4-6-9-16;/h4-6,8-9,12-13,22H,3,7,10-11,14-15H2,1-2H3;1H
InChIKeyYFELHSDHQPZGEJ-UHFFFAOYSA-N
XLogP4.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210688
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208332
3-ethoxy-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 4716380
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290583
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride (CID 17157533) is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride is CCOCCCNCc1cc(Cl)cc(OC)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
The InChIKey is YFELHSDHQPZGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3.ClH/c1-3-24-11-7-10-22-14-17-12-18(21)13-19(23-2)20(17)25-15-16-8-5-4-6-9-16;/h4-6,8-9,12-13,22H,3,7,10-11,14-15H2,1-2H3;1H.
What are the key properties of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17157533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).