N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride

C21H29Cl2NO2 — CID 17291067

IUPACN-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-3-4-5-6-14-23-15-18-8-7-9-20(24-2)21(18)25-16-17-10-12-19(22)13-11-17;/h7-13,23H,3-6,14-16H2,1-2H3;1H
InChIKeyMIJKAUFIQVRSQW-UHFFFAOYSA-N
MW398.37 g/mol
LogP6.02
Rot. Bonds11

About N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride

N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride (PubChem CID 17291067) has the molecular formula C21H29Cl2NO2 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
PubChem CID17291067
Molecular FormulaC21H29Cl2NO2
Molecular Weight398.37 g/mol
Exact Mass397.16
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H28ClNO2.ClH/c1-3-4-5-6-14-23-15-18-8-7-9-20(24-2)21(18)25-16-17-10-12-19(22)13-11-17;/h7-13,23H,3-6,14-16H2,1-2H3;1H
InChIKeyMIJKAUFIQVRSQW-UHFFFAOYSA-N
XLogP6.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 56.02
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-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 17206174
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214963
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17290756
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208415
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17207628
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526459
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289346
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716967

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride (CID 17291067) is N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride is CCCCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The InChIKey is MIJKAUFIQVRSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2.ClH/c1-3-4-5-6-14-23-15-18-8-7-9-20(24-2)21(18)25-16-17-10-12-19(22)13-11-17;/h7-13,23H,3-6,14-16H2,1-2H3;1H.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride has a molecular weight of 398.37 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 17291067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).