N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine

C15H24BrN3 — CID 102768820

IUPACN-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C15H24BrN3/c1-3-17-11-13-4-5-14(15(16)10-13)12-19-8-6-18(2)7-9-19/h4-5,10,17H,3,6-9,11-12H2,1-2H3
InChIKeyBAFLTLNSVZBTLM-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.31
Rot. Bonds5

About N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102768820) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102768820
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC NameN-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C15H24BrN3/c1-3-17-11-13-4-5-14(15(16)10-13)12-19-8-6-18(2)7-9-19/h4-5,10,17H,3,6-9,11-12H2,1-2H3
InChIKeyBAFLTLNSVZBTLM-UHFFFAOYSA-N
XLogP2.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methyl]ethanamine
CID 102768913
N-[[3-bromo-4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102771876
N-[[3-bromo-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769860
N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine
CID 102772256
N-[[3-bromo-4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102769477
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024
N-[[3-bromo-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102770550
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
CID 23073503
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
1-[3-bromo-4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771048

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine (CID 102768820) is N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(CN2CCN(C)CC2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is BAFLTLNSVZBTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-3-17-11-13-4-5-14(15(16)10-13)12-19-8-6-18(2)7-9-19/h4-5,10,17H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 326.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102768820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).