3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine

C11H18BrN3 — CID 115119805

IUPAC3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
SMILESCN(Cc1ccc(Br)cc1)CC(N)CN
InChIInChI=1S/C11H18BrN3/c1-15(8-11(14)6-13)7-9-2-4-10(12)5-3-9/h2-5,11H,6-8,13-14H2,1H3
InChIKeyDQYBPQBEKMXOMR-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.17
Rot. Bonds5

About 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine

3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine (PubChem CID 115119805) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
PubChem CID115119805
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
SMILESCN(Cc1ccc(Br)cc1)CC(N)CN
InChIInChI=1S/C11H18BrN3/c1-15(8-11(14)6-13)7-9-2-4-10(12)5-3-9/h2-5,11H,6-8,13-14H2,1H3
InChIKeyDQYBPQBEKMXOMR-UHFFFAOYSA-N
XLogP1.17
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Bretylium
CID 2431
1-(4-Bromophenyl)ethylamine
CID 91175
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
Benzenemethanamine, 4-bromo-N-methyl-
CID 485400
1-[(2-Bromophenyl)methyl]-4-methylpiperazine
CID 763870
1-[(4-Bromophenyl)methyl]piperazine
CID 876494
2-(4-Bromophenyl)-1-methylpyrrolidine
CID 284897
1-(2-Bromobenzyl)-4-methyl-1,4-diazepane
CID 754084
1-[(4-Bromophenyl)carbonothioyl]-4-ethylpiperazine
CID 888529
(2-Bromobenzyl)[2-(diethylamino)ethyl]ethylamine
CID 2053516
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059
1-[(4-Bromophenyl)(phenyl)methyl]piperazine
CID 3704699

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The IUPAC name of 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine (CID 115119805) is 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine.
What is the SMILES notation for 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The canonical SMILES for 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine is CN(Cc1ccc(Br)cc1)CC(N)CN.
What is the InChIKey of 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
The InChIKey is DQYBPQBEKMXOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-15(8-11(14)6-13)7-9-2-4-10(12)5-3-9/h2-5,11H,6-8,13-14H2,1H3.
What are the key properties of 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine?
3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine has a molecular weight of 272.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-bromophenyl)methyl]-3-N-methylpropane-1,2,3-triamine is sourced from PubChem (CID 115119805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).