N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride

C20H26Cl2FNO — CID 17291134

IUPACN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C20H25ClFNO.ClH/c1-2-3-4-5-12-23-14-17-13-18(21)8-11-20(17)24-15-16-6-9-19(22)10-7-16;/h6-11,13,23H,2-5,12,14-15H2,1H3;1H
InChIKeyDBOHCGWMERVIGK-UHFFFAOYSA-N
MW386.34 g/mol
LogP6.15
Rot. Bonds10

About N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride (PubChem CID 17291134) has the molecular formula C20H26Cl2FNO and a molecular weight of 386.34 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
PubChem CID17291134
Molecular FormulaC20H26Cl2FNO
Molecular Weight386.34 g/mol
Exact Mass385.14
IUPAC NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C20H25ClFNO.ClH/c1-2-3-4-5-12-23-14-17-13-18(21)8-11-20(17)24-15-16-6-9-19(22)10-7-16;/h6-11,13,23H,2-5,12,14-15H2,1H3;1H
InChIKeyDBOHCGWMERVIGK-UHFFFAOYSA-N
XLogP6.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
CID 4716941
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720979
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 4722043
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215547
N-[[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695985
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride?
The IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride (CID 17291134) is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride is CCCCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride?
The InChIKey is DBOHCGWMERVIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO.ClH/c1-2-3-4-5-12-23-14-17-13-18(21)8-11-20(17)24-15-16-6-9-19(22)10-7-16;/h6-11,13,23H,2-5,12,14-15H2,1H3;1H.
What are the key properties of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride?
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride has a molecular weight of 386.34 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 17291134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).