1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine

C16H21BrN2O — CID 62617201

IUPAC1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine
SMILESCNC(CCN(C)Cc1ccco1)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c1-18-16(13-5-3-6-14(17)11-13)8-9-19(2)12-15-7-4-10-20-15/h3-7,10-11,16,18H,8-9,12H2,1-2H3
InChIKeyHHUPUVYWBABJJZ-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.82
Rot. Bonds7

About 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine

1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine (PubChem CID 62617201) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine
PubChem CID62617201
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine
SMILESCNC(CCN(C)Cc1ccco1)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2O/c1-18-16(13-5-3-6-14(17)11-13)8-9-19(2)12-15-7-4-10-20-15/h3-7,10-11,16,18H,8-9,12H2,1-2H3
InChIKeyHHUPUVYWBABJJZ-UHFFFAOYSA-N
XLogP3.82
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(furan-2-ylmethyl)-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine
CID 62617370
1-(3-bromophenyl)-N'-[(5-bromothiophen-3-yl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 63493560
1-(3-bromophenyl)-N,N'-dimethyl-N'-(2-methylbutyl)propane-1,3-diamine
CID 62618729
1-(3-bromophenyl)-N'-cyclopentyl-N,N'-dimethylpropane-1,3-diamine
CID 62618045
1-(3-bromophenyl)-N,N'-dimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82743614
1-(3-bromophenyl)-N',N'-bis(2-methoxyethyl)-N-methylpropane-1,3-diamine
CID 62618958
1-(3-chlorophenyl)-N'-(furan-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 62630263
1-(3-bromophenyl)-N'-(3-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 63495016
3-[2-(furan-2-yl)-1-(methylamino)ethyl]-N,N-dimethylaniline
CID 105177359
1-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62619786
N-[(1S)-1-(3-bromophenyl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 81381164
N-[(1R)-1-(3-bromophenyl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 81382381

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine (CID 62617201) is 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine is CNC(CCN(C)Cc1ccco1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is HHUPUVYWBABJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-18-16(13-5-3-6-14(17)11-13)8-9-19(2)12-15-7-4-10-20-15/h3-7,10-11,16,18H,8-9,12H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine?
1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 337.26 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N'-(furan-2-ylmethyl)-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 62617201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).