N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C19H34BrN3O2 — CID 2244920

IUPACN'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCOc1cc(OC)c(CN(CCCN(C)C)CCCN(C)C)cc1Br
InChIInChI=1S/C19H34BrN3O2/c1-21(2)9-7-11-23(12-8-10-22(3)4)15-16-13-17(20)19(25-6)14-18(16)24-5/h13-14H,7-12,15H2,1-6H3
InChIKeyKTTOVODZEZPCOA-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.17
Rot. Bonds12

About N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 2244920) has the molecular formula C19H34BrN3O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID2244920
Molecular FormulaC19H34BrN3O2
Molecular Weight416.40 g/mol
Exact Mass415.18
IUPAC NameN'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCOc1cc(OC)c(CN(CCCN(C)C)CCCN(C)C)cc1Br
InChIInChI=1S/C19H34BrN3O2/c1-21(2)9-7-11-23(12-8-10-22(3)4)15-16-13-17(20)19(25-6)14-18(16)24-5/h13-14H,7-12,15H2,1-6H3
InChIKeyKTTOVODZEZPCOA-UHFFFAOYSA-N
XLogP3.17
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2,4-dimethoxyphenyl)methyl-propylamino]ethanol
CID 30981796
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
N-[(5-bromo-2-fluoro-4-methoxyphenyl)methyl]-N-methylhydroxylamine
CID 84807291
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913
N'-[3-(dimethylamino)propyl]-N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylpropane-1,3-diamine
CID 3567719
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]propan-1-ol
CID 115666249

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 2244920) is N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is COc1cc(OC)c(CN(CCCN(C)C)CCCN(C)C)cc1Br.
What is the InChIKey of N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is KTTOVODZEZPCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34BrN3O2/c1-21(2)9-7-11-23(12-8-10-22(3)4)15-16-13-17(20)19(25-6)14-18(16)24-5/h13-14H,7-12,15H2,1-6H3.
What are the key properties of N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 416.40 g/mol, XLogP of 3.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2,4-dimethoxyphenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 2244920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).