N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline

C17H29N3 — CID 782564

IUPACN,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2ccc(N(CC)CC)cc2)CC1
InChIInChI=1S/C17H29N3/c1-4-18-11-13-19(14-12-18)15-16-7-9-17(10-8-16)20(5-2)6-3/h7-10H,4-6,11-15H2,1-3H3
InChIKeyJQIFAVDIUNKICQ-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.67
Rot. Bonds6

About N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline

N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline (PubChem CID 782564) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
PubChem CID782564
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2ccc(N(CC)CC)cc2)CC1
InChIInChI=1S/C17H29N3/c1-4-18-11-13-19(14-12-18)15-16-7-9-17(10-8-16)20(5-2)6-3/h7-10H,4-6,11-15H2,1-3H3
InChIKeyJQIFAVDIUNKICQ-UHFFFAOYSA-N
XLogP2.67
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
1-[[4-(diethylamino)phenyl]methyl]pyrrolidin-3-amine
CID 102550610
N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline
CID 72549578
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26283362
4-[(4-benzylpiperazin-1-yl)iminomethyl]-N,N-diethylaniline
CID 1110798
ethane;1-ethyl-4-[[4-(methoxymethyl)phenyl]methyl]piperazine
CID 155582592
[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
CID 54971095
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151350
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[[3-(aminomethyl)piperidin-1-yl]methyl]-N,N-diethylaniline
CID 54793813
ethane;1-[[4-(ethoxymethyl)phenyl]methyl]-4-ethylpiperazine
CID 154684379

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline (CID 782564) is N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline is CCN1CCN(Cc2ccc(N(CC)CC)cc2)CC1.
What is the InChIKey of N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline?
The InChIKey is JQIFAVDIUNKICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-4-18-11-13-19(14-12-18)15-16-7-9-17(10-8-16)20(5-2)6-3/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline?
N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline has a molecular weight of 275.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 782564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).