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

C14H18N2O — CID 117332811

IUPAC3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal
SMILESCc1nc2cc(CCC=O)ccc2n1C(C)C
InChIInChI=1S/C14H18N2O/c1-10(2)16-11(3)15-13-9-12(5-4-8-17)6-7-14(13)16/h6-10H,4-5H2,1-3H3
InChIKeyNVSCQFBFYBOGTI-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.06
Rot. Bonds4

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

3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal (PubChem CID 117332811) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal.

Molecular Properties

Compound Name3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal
PubChem CID117332811
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal
SMILESCc1nc2cc(CCC=O)ccc2n1C(C)C
InChIInChI=1S/C14H18N2O/c1-10(2)16-11(3)15-13-9-12(5-4-8-17)6-7-14(13)16/h6-10H,4-5H2,1-3H3
InChIKeyNVSCQFBFYBOGTI-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.06
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

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
1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propan-2-ol
CID 117336784
3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal
CID 117362928
2-methyl-N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]propanamide
CID 110786059
N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]pentanamide
CID 110786061
2,2-dimethyl-N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]propanamide
CID 110786066
2-ethyl-N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]butanamide
CID 110786068
N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]pyridine-4-carboxamide
CID 110786086
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
CID 82502143
N-butyl-N-methyl-2-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)acetamide
CID 110773275
N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]pyridine-2-carboxamide
CID 110794782

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal?
The IUPAC name of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal (CID 117332811) is 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal.
What is the SMILES notation for 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal?
The canonical SMILES for 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal is Cc1nc2cc(CCC=O)ccc2n1C(C)C.
What is the InChIKey of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal?
The InChIKey is NVSCQFBFYBOGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)16-11(3)15-13-9-12(5-4-8-17)6-7-14(13)16/h6-10H,4-5H2,1-3H3.
What are the key properties of 3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal?
3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal has a molecular weight of 230.31 g/mol, XLogP of 3.06, 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)propanal is sourced from PubChem (CID 117332811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).