7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde

C19H21NO — CID 174694435

IUPAC7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESCC(CCc1cccc2c1C(C=O)NC2)c1ccccc1
InChIInChI=1S/C19H21NO/c1-14(15-6-3-2-4-7-15)10-11-16-8-5-9-17-12-20-18(13-21)19(16)17/h2-9,13-14,18,20H,10-12H2,1H3
InChIKeyOEYRRSZDANTNRG-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.77
Rot. Bonds5

About 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde

7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde (PubChem CID 174694435) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
PubChem CID174694435
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESCC(CCc1cccc2c1C(C=O)NC2)c1ccccc1
InChIInChI=1S/C19H21NO/c1-14(15-6-3-2-4-7-15)10-11-16-8-5-9-17-12-20-18(13-21)19(16)17/h2-9,13-14,18,20H,10-12H2,1H3
InChIKeyOEYRRSZDANTNRG-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.77
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

1-ethyl-4-(3-phenylbutyl)benzene
CID 57279171
1-methyl-3-(3-phenylbutyl)benzene
CID 173297999
(2R)-2-[(2R)-2-phenylpropyl]imidazolidin-4-one
CID 129386210
7-methyl-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174682104
1-chloro-4-[(3S)-3-phenylbutyl]benzene
CID 174392124
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175
(4R)-4-[(2S)-2-phenylpropyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
CID 1263780
(3R)-3-phenylbutanal
CID 10877278
4-(3-phenylbutyl)-1H-pyrazole
CID 138612151
pentan-2-ylbenzene
CID 17627
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
1-(3-naphthalen-2-ylbutyl)naphthalene
CID 173247348

Frequently Asked Questions

What is the IUPAC name of 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The IUPAC name of 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde (CID 174694435) is 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde is CC(CCc1cccc2c1C(C=O)NC2)c1ccccc1.
What is the InChIKey of 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The InChIKey is OEYRRSZDANTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14(15-6-3-2-4-7-15)10-11-16-8-5-9-17-12-20-18(13-21)19(16)17/h2-9,13-14,18,20H,10-12H2,1H3.
What are the key properties of 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde?
7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde has a molecular weight of 279.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenylbutyl)-2,3-dihydro-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174694435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).