N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline

C47H57FN12 — CID 160512240

IUPACN-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline
SMILESCCN(Cc1cnc[nH]1)c1cccc(C)c1.CCN(Cc1cnc[nH]1)c1ccccc1.CN(Cc1cnc[nH]1)c1cccc(F)c1.CN(Cc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C13H17N3.C12H15N3.C11H12FN3.C11H13N3/c1-3-16(9-12-8-14-10-15-12)13-6-4-5-11(2)7-13;1-2-15(9-11-8-13-10-14-11)12-6-4-3-5-7-12;1-15(7-10-6-13-8-14-10)11-4-2-3-9(12)5-11;1-14(8-10-7-12-9-13-10)11-5-3-2-4-6-11/h4-8,10H,3,9H2,1-2H3,(H,14,15);3-8,10H,2,9H2,1H3,(H,13,14);2-6,8H,7H2,1H3,(H,13,14);2-7,9H,8H2,1H3,(H,12,13)
InChIKeyQTERZSYIBJNOPZ-UHFFFAOYSA-N
MW809.06 g/mol
LogP9.41
Rot. Bonds14

About N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline

N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline (PubChem CID 160512240) has the molecular formula C47H57FN12 and a molecular weight of 809.06 g/mol. Its IUPAC name is N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline.

Molecular Properties

Compound NameN-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline
PubChem CID160512240
Molecular FormulaC47H57FN12
Molecular Weight809.06 g/mol
Exact Mass808.48
IUPAC NameN-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline
SMILESCCN(Cc1cnc[nH]1)c1cccc(C)c1.CCN(Cc1cnc[nH]1)c1ccccc1.CN(Cc1cnc[nH]1)c1cccc(F)c1.CN(Cc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C13H17N3.C12H15N3.C11H12FN3.C11H13N3/c1-3-16(9-12-8-14-10-15-12)13-6-4-5-11(2)7-13;1-2-15(9-11-8-13-10-14-11)12-6-4-3-5-7-12;1-15(7-10-6-13-8-14-10)11-4-2-3-9(12)5-11;1-14(8-10-7-12-9-13-10)11-5-3-2-4-6-11/h4-8,10H,3,9H2,1-2H3,(H,14,15);3-8,10H,2,9H2,1H3,(H,13,14);2-6,8H,7H2,1H3,(H,13,14);2-7,9H,8H2,1H3,(H,12,13)
InChIKeyQTERZSYIBJNOPZ-UHFFFAOYSA-N
XLogP9.41
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
The IUPAC name of N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline (CID 160512240) is N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline.
What is the SMILES notation for N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
The canonical SMILES for N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline is CCN(Cc1cnc[nH]1)c1cccc(C)c1.CCN(Cc1cnc[nH]1)c1ccccc1.CN(Cc1cnc[nH]1)c1cccc(F)c1.CN(Cc1cnc[nH]1)c1ccccc1.
What is the InChIKey of N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
The InChIKey is QTERZSYIBJNOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.C12H15N3.C11H12FN3.C11H13N3/c1-3-16(9-12-8-14-10-15-12)13-6-4-5-11(2)7-13;1-2-15(9-11-8-13-10-14-11)12-6-4-3-5-7-12;1-15(7-10-6-13-8-14-10)11-4-2-3-9(12)5-11;1-14(8-10-7-12-9-13-10)11-5-3-2-4-6-11/h4-8,10H,3,9H2,1-2H3,(H,14,15);3-8,10H,2,9H2,1H3,(H,13,14);2-6,8H,7H2,1H3,(H,13,14);2-7,9H,8H2,1H3,(H,12,13).
What are the key properties of N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline has a molecular weight of 809.06 g/mol, XLogP of 9.41, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline is sourced from PubChem (CID 160512240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).