4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

C14H22BrN3 — CID 82889277

IUPAC4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCc1cc(NCCN2CCN(C)CC2)ccc1Br
InChIInChI=1S/C14H22BrN3/c1-12-11-13(3-4-14(12)15)16-5-6-18-9-7-17(2)8-10-18/h3-4,11,16H,5-10H2,1-2H3
InChIKeyCATUKUBIOVXCTE-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.42
Rot. Bonds4

About 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline

4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (PubChem CID 82889277) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
PubChem CID82889277
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
SMILESCc1cc(NCCN2CCN(C)CC2)ccc1Br
InChIInChI=1S/C14H22BrN3/c1-12-11-13(3-4-14(12)15)16-5-6-18-9-7-17(2)8-10-18/h3-4,11,16H,5-10H2,1-2H3
InChIKeyCATUKUBIOVXCTE-UHFFFAOYSA-N
XLogP2.42
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 24747079
3-bromo-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 39420305
3-fluoro-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82888949
5-bromo-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-2-amine
CID 113340028
N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66472783
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889797
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911912
4-bromo-3-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 65437336
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-methylsulfanylaniline
CID 82889276
4-bromo-N-hexyl-3-methylaniline
CID 28877172

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline (CID 82889277) is 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is Cc1cc(NCCN2CCN(C)CC2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
The InChIKey is CATUKUBIOVXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-12-11-13(3-4-14(12)15)16-5-6-18-9-7-17(2)8-10-18/h3-4,11,16H,5-10H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline?
4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 82889277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).