2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline

C16H23ClN4 — CID 63015018

IUPAC2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCCNC(C)c1ccc(N(C)Cc2nccn2C)c(Cl)c1
InChIInChI=1S/C16H23ClN4/c1-5-18-12(2)13-6-7-15(14(17)10-13)21(4)11-16-19-8-9-20(16)3/h6-10,12,18H,5,11H2,1-4H3
InChIKeyMSKOITVJQLHCEC-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.38
Rot. Bonds6

About 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline

2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 63015018) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID63015018
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCCNC(C)c1ccc(N(C)Cc2nccn2C)c(Cl)c1
InChIInChI=1S/C16H23ClN4/c1-5-18-12(2)13-6-7-15(14(17)10-13)21(4)11-16-19-8-9-20(16)3/h6-10,12,18H,5,11H2,1-4H3
InChIKeyMSKOITVJQLHCEC-UHFFFAOYSA-N
XLogP3.38
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63015017
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63369043
6-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-3-amine
CID 83127053
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 63533729
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935606
N-ethyl-1-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 60882672
N-ethyl-1-[3-[(1-methylimidazol-2-yl)methylsulfanyl]phenyl]ethanamine
CID 64664020
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660620
2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
CID 63533449
1-(4-bromo-3-chlorophenyl)-N-ethyl-2-(1-methylimidazol-2-yl)ethanamine
CID 105011253
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 63015018) is 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline is CCNC(C)c1ccc(N(C)Cc2nccn2C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is MSKOITVJQLHCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-5-18-12(2)13-6-7-15(14(17)10-13)21(4)11-16-19-8-9-20(16)3/h6-10,12,18H,5,11H2,1-4H3.
What are the key properties of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 306.84 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 63015018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).