N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline

C17H26N4 — CID 61214429

IUPACN,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
SMILESCCN(CC)c1ccc(CNCCc2nccn2C)cc1
InChIInChI=1S/C17H26N4/c1-4-21(5-2)16-8-6-15(7-9-16)14-18-11-10-17-19-12-13-20(17)3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3
InChIKeyNXSVMWDFUULKAE-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.60
Rot. Bonds8

About N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline

N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline (PubChem CID 61214429) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
PubChem CID61214429
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
SMILESCCN(CC)c1ccc(CNCCc2nccn2C)cc1
InChIInChI=1S/C17H26N4/c1-4-21(5-2)16-8-6-15(7-9-16)14-18-11-10-17-19-12-13-20(17)3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3
InChIKeyNXSVMWDFUULKAE-UHFFFAOYSA-N
XLogP2.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
N-[4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenyl]acetamide
CID 61214869
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 115523870
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
4-(aminomethyl)-N-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527344
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527116
2-(1-methylimidazol-2-yl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 66411574
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline (CID 61214429) is N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline is CCN(CC)c1ccc(CNCCc2nccn2C)cc1.
What is the InChIKey of N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline?
The InChIKey is NXSVMWDFUULKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-4-21(5-2)16-8-6-15(7-9-16)14-18-11-10-17-19-12-13-20(17)3/h6-9,12-13,18H,4-5,10-11,14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline?
N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline has a molecular weight of 286.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline is sourced from PubChem (CID 61214429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).