[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine

C14H22BrN3 — CID 107274929

IUPAC[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
SMILESCCC1CN(c2ccc(CN)c(Br)c2)CCN1C
InChIInChI=1S/C14H22BrN3/c1-3-12-10-18(7-6-17(12)2)13-5-4-11(9-16)14(15)8-13/h4-5,8,12H,3,6-7,9-10,16H2,1-2H3
InChIKeySMNVGEQMSLLWOO-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.44
Rot. Bonds3

About [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine

[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine (PubChem CID 107274929) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
PubChem CID107274929
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
SMILESCCC1CN(c2ccc(CN)c(Br)c2)CCN1C
InChIInChI=1S/C14H22BrN3/c1-3-12-10-18(7-6-17(12)2)13-5-4-11(9-16)14(15)8-13/h4-5,8,12H,3,6-7,9-10,16H2,1-2H3
InChIKeySMNVGEQMSLLWOO-UHFFFAOYSA-N
XLogP2.44
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethyl-1-methyl-4-(4-methylphenyl)piperazine
CID 90267961
[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine
CID 107275045
1-[4-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 107274657
[2-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 107274914
1-[4-(3-ethyl-4-methylpiperazin-1-yl)-2-hydroxyphenyl]ethanone
CID 79601191
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromophenyl]methanamine
CID 107275009
4-(3-ethyl-4-methylpiperazin-1-yl)-2-methylbenzonitrile
CID 81282499
2-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 55217516
3-(3-ethyl-4-methylpiperazin-1-yl)-5-methylaniline
CID 112647790
5-(3-ethyl-4-methylpiperazin-1-yl)-2-[1-(methylamino)ethyl]phenol
CID 79603649
2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
CID 84607307
[2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
CID 63605516

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine (CID 107274929) is [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine is CCC1CN(c2ccc(CN)c(Br)c2)CCN1C.
What is the InChIKey of [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine?
The InChIKey is SMNVGEQMSLLWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-3-12-10-18(7-6-17(12)2)13-5-4-11(9-16)14(15)8-13/h4-5,8,12H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine?
[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine has a molecular weight of 312.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine is sourced from PubChem (CID 107274929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).