4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline

C14H20N4 — CID 82558650

IUPAC4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
SMILESNCCCCn1ccnc1Cc1ccc(N)cc1
InChIInChI=1S/C14H20N4/c15-7-1-2-9-18-10-8-17-14(18)11-12-3-5-13(16)6-4-12/h3-6,8,10H,1-2,7,9,11,15-16H2
InChIKeyBOSOSGSZYZINJE-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.79
Rot. Bonds6

About 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline

4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline (PubChem CID 82558650) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
PubChem CID82558650
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
SMILESNCCCCn1ccnc1Cc1ccc(N)cc1
InChIInChI=1S/C14H20N4/c15-7-1-2-9-18-10-8-17-14(18)11-12-3-5-13(16)6-4-12/h3-6,8,10H,1-2,7,9,11,15-16H2
InChIKeyBOSOSGSZYZINJE-UHFFFAOYSA-N
XLogP1.79
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116
3-[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]propan-1-amine
CID 82558553
4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine
CID 82558169
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557919
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
CID 82558035
4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
3-[2-(2-phenylethyl)imidazol-1-yl]propan-1-amine
CID 57082680
[4-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82557868
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
CID 82559935

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline?
The IUPAC name of 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline (CID 82558650) is 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline?
The canonical SMILES for 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline is NCCCCn1ccnc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline?
The InChIKey is BOSOSGSZYZINJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c15-7-1-2-9-18-10-8-17-14(18)11-12-3-5-13(16)6-4-12/h3-6,8,10H,1-2,7,9,11,15-16H2.
What are the key properties of 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline?
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline has a molecular weight of 244.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 82558650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).