N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine

C22H29BrFNO2 — CID 66532674

IUPACN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(OCC)c(OCc2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H29BrFNO2/c1-3-5-6-7-12-25-15-18-13-21(26-4-2)22(14-20(18)23)27-16-17-8-10-19(24)11-9-17/h8-11,13-14,25H,3-7,12,15-16H2,1-2H3
InChIKeyWELKAYCDVQAETB-UHFFFAOYSA-N
MW438.38 g/mol
LogP6.24
Rot. Bonds12

About N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine

N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine (PubChem CID 66532674) has the molecular formula C22H29BrFNO2 and a molecular weight of 438.38 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
PubChem CID66532674
Molecular FormulaC22H29BrFNO2
Molecular Weight438.38 g/mol
Exact Mass437.14
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(OCC)c(OCc2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H29BrFNO2/c1-3-5-6-7-12-25-15-18-13-21(26-4-2)22(14-20(18)23)27-16-17-8-10-19(24)11-9-17/h8-11,13-14,25H,3-7,12,15-16H2,1-2H3
InChIKeyWELKAYCDVQAETB-UHFFFAOYSA-N
XLogP6.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 56.24
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-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
CID 4716941
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66541905

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine (CID 66532674) is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine is CCCCCCNCc1cc(OCC)c(OCc2ccc(F)cc2)cc1Br.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
The InChIKey is WELKAYCDVQAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFNO2/c1-3-5-6-7-12-25-15-18-13-21(26-4-2)22(14-20(18)23)27-16-17-8-10-19(24)11-9-17/h8-11,13-14,25H,3-7,12,15-16H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine?
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine has a molecular weight of 438.38 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 66532674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).