4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline

C18H21N3 — CID 43142702

IUPAC4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline
SMILESCC(C)(C)n1c(Cc2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C18H21N3/c1-18(2,3)21-16-7-5-4-6-15(16)20-17(21)12-13-8-10-14(19)11-9-13/h4-11H,12,19H2,1-3H3
InChIKeySRKIWWFSDILPEK-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.96
Rot. Bonds2

About 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline

4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline (PubChem CID 43142702) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline
PubChem CID43142702
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline
SMILESCC(C)(C)n1c(Cc2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C18H21N3/c1-18(2,3)21-16-7-5-4-6-15(16)20-17(21)12-13-8-10-14(19)11-9-13/h4-11H,12,19H2,1-3H3
InChIKeySRKIWWFSDILPEK-UHFFFAOYSA-N
XLogP3.96
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-tert-butylbenzimidazol-2-yl)-N-methylpropan-1-amine
CID 43152020
2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 82024733
3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
CID 43142589
4-[(1-ethylbenzimidazol-2-yl)methyl]phenol
CID 43142753
4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
CID 23822189
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
N-[(1-tert-butylbenzimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 43655437
1-(1-tert-butylbenzimidazol-2-yl)-N-ethylpropan-2-amine
CID 62828153
5-(1-tert-butylbenzimidazol-2-yl)pentanoic acid
CID 43446748
4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline
CID 81454969
1-tert-butyl-2-(2-fluoropropan-2-yl)benzimidazole
CID 20728113
2-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]ethanethioamide
CID 39151397

Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline (CID 43142702) is 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline is CC(C)(C)n1c(Cc2ccc(N)cc2)nc2ccccc21.
What is the InChIKey of 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is SRKIWWFSDILPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-18(2,3)21-16-7-5-4-6-15(16)20-17(21)12-13-8-10-14(19)11-9-13/h4-11H,12,19H2,1-3H3.
What are the key properties of 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline?
4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 279.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 43142702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).