2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal

C19H29NO2 — CID 135174776

IUPAC2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal
SMILESCC(C)NC1CC(Oc2cccc(CCC(C)(C)C=O)c2)C1
InChIInChI=1S/C19H29NO2/c1-14(2)20-16-11-18(12-16)22-17-7-5-6-15(10-17)8-9-19(3,4)13-21/h5-7,10,13-14,16,18,20H,8-9,11-12H2,1-4H3
InChIKeyNZZTYQBPLVEXTL-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.75
Rot. Bonds8

About 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal

2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal (PubChem CID 135174776) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal
PubChem CID135174776
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal
SMILESCC(C)NC1CC(Oc2cccc(CCC(C)(C)C=O)c2)C1
InChIInChI=1S/C19H29NO2/c1-14(2)20-16-11-18(12-16)22-17-7-5-6-15(10-17)8-9-19(3,4)13-21/h5-7,10,13-14,16,18,20H,8-9,11-12H2,1-4H3
InChIKeyNZZTYQBPLVEXTL-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
CID 126640524
4-(3-cyclopropyloxyphenyl)butan-2-amine
CID 114522923
N-[(3-cyclohexyloxyphenyl)methyl]-2-methylpropan-2-amine
CID 55148555
1-(3-bromo-4,4-dimethylpentyl)-3-cyclopropyloxybenzene
CID 114523093
bis(N-tert-butyl-3-(3-tert-butylphenoxy)cyclobutan-1-amine);N-tert-butyl-3-[[4-(3,3-dimethylbutyl)-2-pyridinyl]oxy]cyclobutan-1-amine;N-tert-butyl-3-[3-(2,2-dimethylpropyl)phenoxy]cyclobutan-1-amine;N-[(2S)-2-(3-tert-butylphenoxy)propyl]-2-methylpropan-2-amine;N-[(2R)-2-(3-tert-butylphenoxy)propyl]-2-methylpropan-2-amine;ethane
CID 167624308
[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]methyl 2-methylpropanoate
CID 135167802
3-(3-cyclobutyloxyphenyl)propan-1-amine
CID 117294096
N-[5-[2-[(2R)-1-(tert-butylamino)propan-2-yl]oxy-4-pyridinyl]-2,5-dimethylhexan-2-yl]-3-[3-(3,3-dimethylbutyl)phenoxy]cyclobutan-1-amine
CID 135216673
1-(3-chloro-4-methylpentyl)-3-cyclopropyloxybenzene
CID 114523075
(3-ethylphenoxy)cyclooctane
CID 91220327
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
CID 70772785

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal?
The IUPAC name of 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal (CID 135174776) is 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal.
What is the SMILES notation for 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal?
The canonical SMILES for 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal is CC(C)NC1CC(Oc2cccc(CCC(C)(C)C=O)c2)C1.
What is the InChIKey of 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal?
The InChIKey is NZZTYQBPLVEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-14(2)20-16-11-18(12-16)22-17-7-5-6-15(10-17)8-9-19(3,4)13-21/h5-7,10,13-14,16,18,20H,8-9,11-12H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal?
2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal has a molecular weight of 303.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butanal is sourced from PubChem (CID 135174776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).