N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride

C17H23BrCl2N2O — CID 121230654

IUPACN'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride
SMILESCN(CN)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl.Cl
InChIInChI=1S/C17H21BrN2O.2ClH/c1-20(13-19)11-12-21-17(14-5-3-2-4-6-14)15-7-9-16(18)10-8-15;;/h2-10,17H,11-13,19H2,1H3;2*1H
InChIKeyIPILLAGNYFQYLD-UHFFFAOYSA-N
MW422.19 g/mol
LogP4.25
Rot. Bonds7

About N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride

N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride (PubChem CID 121230654) has the molecular formula C17H23BrCl2N2O and a molecular weight of 422.19 g/mol. Its IUPAC name is N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride
PubChem CID121230654
Molecular FormulaC17H23BrCl2N2O
Molecular Weight422.19 g/mol
Exact Mass420.04
IUPAC NameN'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride
SMILESCN(CN)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl.Cl
InChIInChI=1S/C17H21BrN2O.2ClH/c1-20(13-19)11-12-21-17(14-5-3-2-4-6-14)15-7-9-16(18)10-8-15;;/h2-10,17H,11-13,19H2,1H3;2*1H
InChIKeyIPILLAGNYFQYLD-UHFFFAOYSA-N
XLogP4.25
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[2-chloroethoxy(phenyl)methyl]benzene
CID 131667562
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CID 91885114
4-[(S)-2-(dimethylamino)ethoxy-phenylmethyl]phenol
CID 99923178
2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 29152
2-[(4-fluorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 3028323
2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 10669
2-benzhydryloxy-N-(2-chloroethyl)-N-methylethanamine;2-[2-benzhydryloxyethyl(methyl)amino]ethanol
CID 158709757
2-benzhydryloxy-N,N-dimethylethanamine;perchloric acid
CID 71349931
N-(2-benzhydryloxyethyl)-N-methylmethanesulfonamide
CID 75501883
2-benzhydryloxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60501602
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
CID 76974743
2-[(S)-(3,4-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 1224093

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride?
The IUPAC name of N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride (CID 121230654) is N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride.
What is the SMILES notation for N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride?
The canonical SMILES for N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride is CN(CN)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl.Cl.
What is the InChIKey of N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride?
The InChIKey is IPILLAGNYFQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O.2ClH/c1-20(13-19)11-12-21-17(14-5-3-2-4-6-14)15-7-9-16(18)10-8-15;;/h2-10,17H,11-13,19H2,1H3;2*1H.
What are the key properties of N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride?
N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride has a molecular weight of 422.19 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-bromophenyl)-phenylmethoxy]ethyl]-N'-methylmethanediamine;dihydrochloride is sourced from PubChem (CID 121230654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).