N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride

C21H28BrCl2NO2 — CID 17291064

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1.Cl
InChIInChI=1S/C21H27BrClNO2.ClH/c1-3-4-5-8-11-24-14-16-12-18(22)21(20(13-16)25-2)26-15-17-9-6-7-10-19(17)23;/h6-7,9-10,12-13,24H,3-5,8,11,14-15H2,1-2H3;1H
InChIKeyFXMFIMGVQAEWOR-UHFFFAOYSA-N
MW477.27 g/mol
LogP6.78
Rot. Bonds11

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride (PubChem CID 17291064) has the molecular formula C21H28BrCl2NO2 and a molecular weight of 477.27 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
PubChem CID17291064
Molecular FormulaC21H28BrCl2NO2
Molecular Weight477.27 g/mol
Exact Mass475.07
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1.Cl
InChIInChI=1S/C21H27BrClNO2.ClH/c1-3-4-5-8-11-24-14-16-12-18(22)21(20(13-16)25-2)26-15-17-9-6-7-10-19(17)23;/h6-7,9-10,12-13,24H,3-5,8,11,14-15H2,1-2H3;1H
InChIKeyFXMFIMGVQAEWOR-UHFFFAOYSA-N
XLogP6.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.27
LogP ≤ 56.78
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-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155333
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride (CID 17291064) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride is CCCCCCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The InChIKey is FXMFIMGVQAEWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrClNO2.ClH/c1-3-4-5-8-11-24-14-16-12-18(22)21(20(13-16)25-2)26-15-17-9-6-7-10-19(17)23;/h6-7,9-10,12-13,24H,3-5,8,11,14-15H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride has a molecular weight of 477.27 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 17291064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).