3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide

C22H31NO2 — CID 177324833

IUPAC3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide
SMILESCC.CC(C)(C)C(C=O)Cc1ccc(-c2ccccc2)cc1.NC=O
InChIInChI=1S/C19H22O.C2H6.CH3NO/c1-19(2,3)18(14-20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16;1-2;2-1-3/h4-12,14,18H,13H2,1-3H3;1-2H3;1H,(H2,2,3)
InChIKeyIYCPIEBVDJZZSI-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.89
Rot. Bonds4

About 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide

3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide (PubChem CID 177324833) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide
PubChem CID177324833
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide
SMILESCC.CC(C)(C)C(C=O)Cc1ccc(-c2ccccc2)cc1.NC=O
InChIInChI=1S/C19H22O.C2H6.CH3NO/c1-19(2,3)18(14-20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16;1-2;2-1-3/h4-12,14,18H,13H2,1-3H3;1-2H3;1H,(H2,2,3)
InChIKeyIYCPIEBVDJZZSI-UHFFFAOYSA-N
XLogP4.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.89
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

(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
1-(4-phenylphenyl)butan-2-amine
CID 23591877
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(3R)-3-formyl-4-(4-phenylphenyl)butanoic acid
CID 90334455
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
1-(2-bromo-3-methylbutyl)-4-phenylbenzene
CID 82255011
2-bromo-3-phenylpropanal;ethane
CID 90858202
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide?
The IUPAC name of 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide (CID 177324833) is 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide.
What is the SMILES notation for 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide?
The canonical SMILES for 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide is CC.CC(C)(C)C(C=O)Cc1ccc(-c2ccccc2)cc1.NC=O.
What is the InChIKey of 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide?
The InChIKey is IYCPIEBVDJZZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O.C2H6.CH3NO/c1-19(2,3)18(14-20)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16;1-2;2-1-3/h4-12,14,18H,13H2,1-3H3;1-2H3;1H,(H2,2,3).
What are the key properties of 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide?
3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide has a molecular weight of 341.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide is sourced from PubChem (CID 177324833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).