N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline

C18H31N3 — CID 112721076

IUPACN-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCCC(CC)CNc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C18H31N3/c1-4-16(5-2)14-19-18-8-6-17(7-9-18)15-21-12-10-20(3)11-13-21/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyOJDOPASEUANVIO-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.28
Rot. Bonds7

About N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline

N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 112721076) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID112721076
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCCC(CC)CNc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C18H31N3/c1-4-16(5-2)14-19-18-8-6-17(7-9-18)15-21-12-10-20(3)11-13-21/h6-9,16,19H,4-5,10-15H2,1-3H3
InChIKeyOJDOPASEUANVIO-UHFFFAOYSA-N
XLogP3.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 112721064
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
CID 82923891
2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 60962171
1-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diamine
CID 83961012
4-[(4-methylpiperazin-1-yl)methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 112721063
4-[(4-methylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 112721039
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1-methyl-4-[[4-[(2R)-3-methylbutan-2-yl]phenyl]methyl]piperazine
CID 134243219
1-methyl-4-[[4-(2-methylpentan-2-yl)phenyl]methyl]piperazine
CID 143453257
2,2,2-trichloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743657
diethyl-methyl-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]silane
CID 58332300

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline (CID 112721076) is N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline is CCC(CC)CNc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is OJDOPASEUANVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-16(5-2)14-19-18-8-6-17(7-9-18)15-21-12-10-20(3)11-13-21/h6-9,16,19H,4-5,10-15H2,1-3H3.
What are the key properties of N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline?
N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 289.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 112721076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).