4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline

C15H21N3 — CID 66117869

IUPAC4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2cncn2C)cc1
InChIInChI=1S/C15H21N3/c1-4-12(2)13-5-7-14(8-6-13)17-10-15-9-16-11-18(15)3/h5-9,11-12,17H,4,10H2,1-3H3
InChIKeyKXFHTFZWJWKPGU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.55
Rot. Bonds5

About 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline

4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline (PubChem CID 66117869) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline
PubChem CID66117869
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2cncn2C)cc1
InChIInChI=1S/C15H21N3/c1-4-12(2)13-5-7-14(8-6-13)17-10-15-9-16-11-18(15)3/h5-9,11-12,17H,4,10H2,1-3H3
InChIKeyKXFHTFZWJWKPGU-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butan-2-yl-N-(pyrimidin-5-ylmethyl)aniline
CID 62759149
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]ethanol
CID 66118765
N-[(3-methylimidazol-4-yl)methyl]-4-methylsulfonylaniline
CID 66118695
1-methyl-5-[(3-methylimidazol-4-yl)methylamino]pyridin-2-one
CID 66116442
4-butan-2-yl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412299
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide
CID 66116627
5-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 66119554
4-butan-2-yl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868716
N-[(3-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 62998625
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
1-(4-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 63000910

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline (CID 66117869) is 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline is CCC(C)c1ccc(NCc2cncn2C)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The InChIKey is KXFHTFZWJWKPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-4-12(2)13-5-7-14(8-6-13)17-10-15-9-16-11-18(15)3/h5-9,11-12,17H,4,10H2,1-3H3.
What are the key properties of 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline?
4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(3-methylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66117869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).