N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride

C24H25BrClNO4 — CID 17057213

IUPACN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C24H24BrNO4.ClH/c1-16(19-6-4-3-5-7-19)26-13-18-10-20(25)24(23(12-18)27-2)28-14-17-8-9-21-22(11-17)30-15-29-21;/h3-12,16,26H,13-15H2,1-2H3;1H
InChIKeyYHCIGFSHCXFJRU-UHFFFAOYSA-N
MW506.82 g/mol
LogP6.04
Rot. Bonds8

About N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride

N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride (PubChem CID 17057213) has the molecular formula C24H25BrClNO4 and a molecular weight of 506.82 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
PubChem CID17057213
Molecular FormulaC24H25BrClNO4
Molecular Weight506.82 g/mol
Exact Mass505.07
IUPAC NameN-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C24H24BrNO4.ClH/c1-16(19-6-4-3-5-7-19)26-13-18-10-20(25)24(23(12-18)27-2)28-14-17-8-9-21-22(11-17)30-15-29-21;/h3-12,16,26H,13-15H2,1-2H3;1H
InChIKeyYHCIGFSHCXFJRU-UHFFFAOYSA-N
XLogP6.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17057343
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17057283
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 17057819
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride (CID 17057213) is N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride is COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride?
The InChIKey is YHCIGFSHCXFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4.ClH/c1-16(19-6-4-3-5-7-19)26-13-18-10-20(25)24(23(12-18)27-2)28-14-17-8-9-21-22(11-17)30-15-29-21;/h3-12,16,26H,13-15H2,1-2H3;1H.
What are the key properties of N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride?
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride has a molecular weight of 506.82 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 17057213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).