N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine

C21H26BrCl2NO2 — CID 17207665

IUPACN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26BrCl2NO2/c1-2-3-10-26-11-4-9-25-14-17-12-18(22)6-8-21(17)27-15-16-5-7-19(23)13-20(16)24/h5-8,12-13,25H,2-4,9-11,14-15H2,1H3
InChIKeyGVXIVOMVYILFFS-UHFFFAOYSA-N
MW475.25 g/mol
LogP6.63
Rot. Bonds12

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine (PubChem CID 17207665) has the molecular formula C21H26BrCl2NO2 and a molecular weight of 475.25 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
PubChem CID17207665
Molecular FormulaC21H26BrCl2NO2
Molecular Weight475.25 g/mol
Exact Mass473.05
IUPAC NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
SMILESCCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26BrCl2NO2/c1-2-3-10-26-11-4-9-25-14-17-12-18(22)6-8-21(17)27-15-16-5-7-19(23)13-20(16)24/h5-8,12-13,25H,2-4,9-11,14-15H2,1H3
InChIKeyGVXIVOMVYILFFS-UHFFFAOYSA-N
XLogP6.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.25
LogP ≤ 56.63
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-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720637
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 17207603
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724122
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289446
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine (CID 17207665) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine is CCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine?
The InChIKey is GVXIVOMVYILFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrCl2NO2/c1-2-3-10-26-11-4-9-25-14-17-12-18(22)6-8-21(17)27-15-16-5-7-19(23)13-20(16)24/h5-8,12-13,25H,2-4,9-11,14-15H2,1H3.
What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine?
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine has a molecular weight of 475.25 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine is sourced from PubChem (CID 17207665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).