3-(pentan-2-ylamino)benzaldehyde

C12H17NO — CID 107887286

IUPAC3-(pentan-2-ylamino)benzaldehyde
SMILESCCCC(C)Nc1cccc(C=O)c1
InChIInChI=1S/C12H17NO/c1-3-5-10(2)13-12-7-4-6-11(8-12)9-14/h4,6-10,13H,3,5H2,1-2H3
InChIKeyCNXKHEOKPXROSS-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.10
Rot. Bonds5

About 3-(pentan-2-ylamino)benzaldehyde

3-(pentan-2-ylamino)benzaldehyde (PubChem CID 107887286) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-(pentan-2-ylamino)benzaldehyde.

Molecular Properties

Compound Name3-(pentan-2-ylamino)benzaldehyde
PubChem CID107887286
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-(pentan-2-ylamino)benzaldehyde
SMILESCCCC(C)Nc1cccc(C=O)c1
InChIInChI=1S/C12H17NO/c1-3-5-10(2)13-12-7-4-6-11(8-12)9-14/h4,6-10,13H,3,5H2,1-2H3
InChIKeyCNXKHEOKPXROSS-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-pentan-2-ylaniline
CID 43102191
3-tert-butyl-N-pentan-2-ylaniline
CID 175117578
3-pentan-2-ylbenzaldehyde
CID 139685912
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
CID 115929376
2-(3-formylphenoxy)-N-pentan-2-ylpropanamide
CID 43112275
3-(3-chloropropyl)-N-pentan-2-ylaniline
CID 107887553
2-ethyl-N-(3-formylphenyl)hexanamide
CID 54554247
2-methyl-N-[3-(pentan-2-ylamino)phenyl]benzamide
CID 154320890
4-N-pentan-2-ylbenzene-1,2,4-triamine
CID 106750233
N-(3-formylphenyl)butane-1-sulfonamide
CID 87474452
N-hexan-2-yl-3-propan-2-ylaniline
CID 43768976

Frequently Asked Questions

What is the IUPAC name of 3-(pentan-2-ylamino)benzaldehyde?
The IUPAC name of 3-(pentan-2-ylamino)benzaldehyde (CID 107887286) is 3-(pentan-2-ylamino)benzaldehyde.
What is the SMILES notation for 3-(pentan-2-ylamino)benzaldehyde?
The canonical SMILES for 3-(pentan-2-ylamino)benzaldehyde is CCCC(C)Nc1cccc(C=O)c1.
What is the InChIKey of 3-(pentan-2-ylamino)benzaldehyde?
The InChIKey is CNXKHEOKPXROSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-5-10(2)13-12-7-4-6-11(8-12)9-14/h4,6-10,13H,3,5H2,1-2H3.
What are the key properties of 3-(pentan-2-ylamino)benzaldehyde?
3-(pentan-2-ylamino)benzaldehyde has a molecular weight of 191.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentan-2-ylamino)benzaldehyde is sourced from PubChem (CID 107887286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).