1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine

C16H26BrN3 — CID 63274523

IUPAC1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
SMILESCN1CCC(CN(C)CCC(N)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H26BrN3/c1-19-9-7-13(11-19)12-20(2)10-8-16(18)14-3-5-15(17)6-4-14/h3-6,13,16H,7-12,18H2,1-2H3
InChIKeyWNFRPZQHBLHIRA-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.72
Rot. Bonds6

About 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine

1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine (PubChem CID 63274523) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
PubChem CID63274523
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
SMILESCN1CCC(CN(C)CCC(N)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H26BrN3/c1-19-9-7-13(11-19)12-20(2)10-8-16(18)14-3-5-15(17)6-4-14/h3-6,13,16H,7-12,18H2,1-2H3
InChIKeyWNFRPZQHBLHIRA-UHFFFAOYSA-N
XLogP2.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]propane-1,3-diamine
CID 63236752
1-(4-bromophenyl)-N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 79310265
1-(4-bromophenyl)-N'-methyl-N'-propylpropane-1,3-diamine
CID 62619765
1-(4-fluorophenyl)-N'-methyl-N'-(1-methylpiperidin-4-yl)propane-1,3-diamine
CID 62644970
1-(4-bromophenyl)-N'-(cyclopropylmethyl)-N'-ethylpropane-1,3-diamine
CID 63957100
2-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butanenitrile
CID 63273995
1-(4-bromophenyl)-3-(4-propylpiperidin-1-yl)propan-1-amine
CID 62619615
1-(3-bromophenyl)-3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propan-1-ol
CID 63234218
1-(4-bromophenyl)-N'-cyclopropyl-N'-propylpropane-1,3-diamine
CID 62617872
1-(4-bromophenyl)-N'-cyclopropyl-N'-(3-methylbutyl)propane-1,3-diamine
CID 78991257
1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275991
2-ethyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine
CID 81079802

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
The IUPAC name of 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine (CID 63274523) is 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
The canonical SMILES for 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine is CN1CCC(CN(C)CCC(N)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
The InChIKey is WNFRPZQHBLHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-19-9-7-13(11-19)12-20(2)10-8-16(18)14-3-5-15(17)6-4-14/h3-6,13,16H,7-12,18H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine has a molecular weight of 340.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 63274523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).