N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine

C18H22BrClN2O — CID 23995882

IUPACN'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(CN(CCCN)Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H22BrClN2O/c1-23-18-8-5-15(11-17(18)19)13-22(10-2-9-21)12-14-3-6-16(20)7-4-14/h3-8,11H,2,9-10,12-13,21H2,1H3
InChIKeyJRMPCZIOCVAAOL-UHFFFAOYSA-N
MW397.74 g/mol
LogP4.46
Rot. Bonds8

About N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine

N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine (PubChem CID 23995882) has the molecular formula C18H22BrClN2O and a molecular weight of 397.74 g/mol. Its IUPAC name is N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine
PubChem CID23995882
Molecular FormulaC18H22BrClN2O
Molecular Weight397.74 g/mol
Exact Mass396.06
IUPAC NameN'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(CN(CCCN)Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H22BrClN2O/c1-23-18-8-5-15(11-17(18)19)13-22(10-2-9-21)12-14-3-6-16(20)7-4-14/h3-8,11H,2,9-10,12-13,21H2,1H3
InChIKeyJRMPCZIOCVAAOL-UHFFFAOYSA-N
XLogP4.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
2-bromo-4-chloro-1-methoxybenzene
CID 140982994
N'-[(3-bromophenyl)methyl]-N'-[(3-chlorophenyl)methyl]propane-1,3-diamine
CID 23962023
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine (CID 23995882) is N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine is COc1ccc(CN(CCCN)Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine?
The InChIKey is JRMPCZIOCVAAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClN2O/c1-23-18-8-5-15(11-17(18)19)13-22(10-2-9-21)12-14-3-6-16(20)7-4-14/h3-8,11H,2,9-10,12-13,21H2,1H3.
What are the key properties of N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine?
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine has a molecular weight of 397.74 g/mol, XLogP of 4.46, 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-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 23995882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).