N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride

C19H24BrCl2NO2 — CID 17056988

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl
InChIInChI=1S/C19H23BrClNO2.ClH/c1-2-23-11-3-10-22-13-16-6-9-19(18(20)12-16)24-14-15-4-7-17(21)8-5-15;/h4-9,12,22H,2-3,10-11,13-14H2,1H3;1H
InChIKeyAGXJWVTVOCLECE-UHFFFAOYSA-N
MW449.22 g/mol
LogP5.62
Rot. Bonds10

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride (PubChem CID 17056988) has the molecular formula C19H24BrCl2NO2 and a molecular weight of 449.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
PubChem CID17056988
Molecular FormulaC19H24BrCl2NO2
Molecular Weight449.22 g/mol
Exact Mass447.04
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl
InChIInChI=1S/C19H23BrClNO2.ClH/c1-2-23-11-3-10-22-13-16-6-9-19(18(20)12-16)24-14-15-4-7-17(21)8-5-15;/h4-9,12,22H,2-3,10-11,13-14H2,1H3;1H
InChIKeyAGXJWVTVOCLECE-UHFFFAOYSA-N
XLogP5.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.22
LogP ≤ 55.62
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-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290583
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4719413
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716372
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride (CID 17056988) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride is CCOCCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The InChIKey is AGXJWVTVOCLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClNO2.ClH/c1-2-23-11-3-10-22-13-16-6-9-19(18(20)12-16)24-14-15-4-7-17(21)8-5-15;/h4-9,12,22H,2-3,10-11,13-14H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride has a molecular weight of 449.22 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17056988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).