3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal

C15H20N2O — CID 117362928

IUPAC3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal
SMILESCc1nc2cc(C(C)CC=O)ccc2n1C(C)C
InChIInChI=1S/C15H20N2O/c1-10(2)17-12(4)16-14-9-13(5-6-15(14)17)11(3)7-8-18/h5-6,8-11H,7H2,1-4H3
InChIKeyYYKXNZUVXMRSGL-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.62
Rot. Bonds4

About 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal

3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal (PubChem CID 117362928) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal.

Molecular Properties

Compound Name3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal
PubChem CID117362928
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal
SMILESCc1nc2cc(C(C)CC=O)ccc2n1C(C)C
InChIInChI=1S/C15H20N2O/c1-10(2)17-12(4)16-14-9-13(5-6-15(14)17)11(3)7-8-18/h5-6,8-11H,7H2,1-4H3
InChIKeyYYKXNZUVXMRSGL-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal
CID 117332811
N,N-dimethyl-1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)ethane-1,2-diamine
CID 82500695
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
CID 82502143
1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propan-2-ol
CID 117336784
3-(1,2,3-benzothiadiazol-5-yl)butanal
CID 117294869
(3R)-3-quinolin-7-ylbutanal
CID 59922967
3-(2-aminoquinoxalin-6-yl)butanal
CID 117306806
1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-2-(propan-2-ylamino)ethanone
CID 96679913
2-methyl-N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]propanamide
CID 110786059
O-[2-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)ethyl]hydroxylamine
CID 117338878
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butan-1-amine
CID 96675145
3-(3-methyl-1,2-benzoxazol-6-yl)butanal
CID 117291443

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal?
The IUPAC name of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal (CID 117362928) is 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal.
What is the SMILES notation for 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal?
The canonical SMILES for 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal is Cc1nc2cc(C(C)CC=O)ccc2n1C(C)C.
What is the InChIKey of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal?
The InChIKey is YYKXNZUVXMRSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10(2)17-12(4)16-14-9-13(5-6-15(14)17)11(3)7-8-18/h5-6,8-11H,7H2,1-4H3.
What are the key properties of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal?
3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal has a molecular weight of 244.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal is sourced from PubChem (CID 117362928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).