N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride

C21H29Cl2NO3 — CID 17206139

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cccc(OCC)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H28ClNO3.ClH/c1-3-24-14-8-13-23-15-17-10-7-12-20(25-4-2)21(17)26-16-18-9-5-6-11-19(18)22;/h5-7,9-12,23H,3-4,8,13-16H2,1-2H3;1H
InChIKeyLUNRGRROPIKGOP-UHFFFAOYSA-N
MW414.37 g/mol
LogP5.26
Rot. Bonds12

About N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride (PubChem CID 17206139) has the molecular formula C21H29Cl2NO3 and a molecular weight of 414.37 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
PubChem CID17206139
Molecular FormulaC21H29Cl2NO3
Molecular Weight414.37 g/mol
Exact Mass413.15
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cccc(OCC)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C21H28ClNO3.ClH/c1-3-24-14-8-13-23-15-17-10-7-12-20(25-4-2)21(17)26-16-18-9-5-6-11-19(18)22;/h5-7,9-12,23H,3-4,8,13-16H2,1-2H3;1H
InChIKeyLUNRGRROPIKGOP-UHFFFAOYSA-N
XLogP5.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 55.26
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

1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 124869858
3-ethoxy-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 4716380
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716416
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17216179
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 17216180
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17206128
N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17216215
5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211541

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride (CID 17206139) is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride is CCOCCCNCc1cccc(OCC)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The InChIKey is LUNRGRROPIKGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3.ClH/c1-3-24-14-8-13-23-15-17-10-7-12-20(25-4-2)21(17)26-16-18-9-5-6-11-19(18)22;/h5-7,9-12,23H,3-4,8,13-16H2,1-2H3;1H.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride has a molecular weight of 414.37 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17206139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).