N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine

C22H29BrClNO2 — CID 66534332

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
InChIInChI=1S/C22H29BrClNO2/c1-3-4-5-6-9-12-25-15-18-13-21(26-2)22(14-19(18)23)27-16-17-10-7-8-11-20(17)24/h7-8,10-11,13-14,25H,3-6,9,12,15-16H2,1-2H3
InChIKeyRKZRMBLIEDQYNA-UHFFFAOYSA-N
MW454.84 g/mol
LogP6.75
Rot. Bonds12

About N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine (PubChem CID 66534332) has the molecular formula C22H29BrClNO2 and a molecular weight of 454.84 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
PubChem CID66534332
Molecular FormulaC22H29BrClNO2
Molecular Weight454.84 g/mol
Exact Mass453.11
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OC)c(OCc2ccccc2Cl)cc1Br
InChIInChI=1S/C22H29BrClNO2/c1-3-4-5-6-9-12-25-15-18-13-21(26-2)22(14-19(18)23)27-16-17-10-7-8-11-20(17)24/h7-8,10-11,13-14,25H,3-6,9,12,15-16H2,1-2H3
InChIKeyRKZRMBLIEDQYNA-UHFFFAOYSA-N
XLogP6.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 56.75
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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine (CID 66534332) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(OC)c(OCc2ccccc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
The InChIKey is RKZRMBLIEDQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClNO2/c1-3-4-5-6-9-12-25-15-18-13-21(26-2)22(14-19(18)23)27-16-17-10-7-8-11-20(17)24/h7-8,10-11,13-14,25H,3-6,9,12,15-16H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine has a molecular weight of 454.84 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine is sourced from PubChem (CID 66534332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).