(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine

C15H24BrN3 — CID 104937425

IUPAC(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
SMILESCC1CN(c2ccc([C@H](C)N)cc2Br)CC(C)N1C
InChIInChI=1S/C15H24BrN3/c1-10-8-19(9-11(2)18(10)4)15-6-5-13(12(3)17)7-14(15)16/h5-7,10-12H,8-9,17H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeySBFLUFLJUIOXNG-MCIGGMRASA-N
MW326.28 g/mol
LogP3.00
Rot. Bonds2

About (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine

(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 104937425) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
PubChem CID104937425
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
SMILESCC1CN(c2ccc([C@H](C)N)cc2Br)CC(C)N1C
InChIInChI=1S/C15H24BrN3/c1-10-8-19(9-11(2)18(10)4)15-6-5-13(12(3)17)7-14(15)16/h5-7,10-12H,8-9,17H2,1-4H3/t10?,11?,12-/m0/s1
InChIKeySBFLUFLJUIOXNG-MCIGGMRASA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 63368310
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
(1R)-1-[3-bromo-4-(3,4-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 104874422
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine
CID 114087057
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-4-methylpiperidin-3-ol
CID 102958923
(1S)-1-[3-bromo-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63624095
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidin-3-ol
CID 78934473
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
CID 102959008
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine (CID 104937425) is (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine is CC1CN(c2ccc([C@H](C)N)cc2Br)CC(C)N1C.
What is the InChIKey of (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is SBFLUFLJUIOXNG-MCIGGMRASA-N. The full InChI is InChI=1S/C15H24BrN3/c1-10-8-19(9-11(2)18(10)4)15-6-5-13(12(3)17)7-14(15)16/h5-7,10-12H,8-9,17H2,1-4H3/t10?,11?,12-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 326.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 104937425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).