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

C19H24BrCl2NO2 — CID 17291377

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1.Cl
InChIInChI=1S/C19H23BrClNO2.ClH/c1-4-13(2)22-11-14-9-16(20)19(18(10-14)23-3)24-12-15-7-5-6-8-17(15)21;/h5-10,13,22H,4,11-12H2,1-3H3;1H
InChIKeyHJSWRSRLNRLQEP-UHFFFAOYSA-N
MW449.22 g/mol
LogP6.00
Rot. Bonds8

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

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride (PubChem CID 17291377) has the molecular formula C19H24BrCl2NO2 and a molecular weight of 449.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
PubChem CID17291377
Molecular FormulaC19H24BrCl2NO2
Molecular Weight449.22 g/mol
Exact Mass447.04
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1.Cl
InChIInChI=1S/C19H23BrClNO2.ClH/c1-4-13(2)22-11-14-9-16(20)19(18(10-14)23-3)24-12-15-7-5-6-8-17(15)21;/h5-10,13,22H,4,11-12H2,1-3H3;1H
InChIKeyHJSWRSRLNRLQEP-UHFFFAOYSA-N
XLogP6.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.22
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride with MolForge

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Related Compounds

(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 51991371
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386308
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride (CID 17291377) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride is CCC(C)NCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride?
The InChIKey is HJSWRSRLNRLQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClNO2.ClH/c1-4-13(2)22-11-14-9-16(20)19(18(10-14)23-3)24-12-15-7-5-6-8-17(15)21;/h5-10,13,22H,4,11-12H2,1-3H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride has a molecular weight of 449.22 g/mol, XLogP of 6.00, 8 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]butan-2-amine;hydrochloride is sourced from PubChem (CID 17291377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).