4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol

C16H27NO — CID 59833437

IUPAC4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol
SMILESCc1ccc(CCCCO)c(NCC(C)(C)C)c1
InChIInChI=1S/C16H27NO/c1-13-8-9-14(7-5-6-10-18)15(11-13)17-12-16(2,3)4/h8-9,11,17-18H,5-7,10,12H2,1-4H3
InChIKeyPKYRCXZZPBNNJQ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds6

About 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol

4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol (PubChem CID 59833437) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol
PubChem CID59833437
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol
SMILESCc1ccc(CCCCO)c(NCC(C)(C)C)c1
InChIInChI=1S/C16H27NO/c1-13-8-9-14(7-5-6-10-18)15(11-13)17-12-16(2,3)4/h8-9,11,17-18H,5-7,10,12H2,1-4H3
InChIKeyPKYRCXZZPBNNJQ-UHFFFAOYSA-N
XLogP3.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,2-dimethylpropylamino)phenyl]propan-1-ol
CID 59833377
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
3-(2-amino-5-methylphenyl)propan-1-ol
CID 58554503
3-[4-(2-fluoropropan-2-yl)-2-(methylamino)phenyl]propan-1-ol
CID 145014775
4-[2-(2,5-dimethylphenyl)ethylamino]butan-1-ol
CID 115217740
4-(4-fluoro-2-methylphenyl)butan-1-ol
CID 54363918
4-[4-methyl-2-(propylamino)phenyl]butan-2-ol
CID 71051945
N-tert-butyl-6-(2,4-dimethylphenyl)hexan-1-amine
CID 65308446
4-(2-amino-4-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140671
N,2-diethyl-5-methylaniline;ethane
CID 143835073
(2-hydrazinyl-4-methylphenyl)methanol
CID 118803713
4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butan-1-ol
CID 63326937

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol?
The IUPAC name of 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol (CID 59833437) is 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol.
What is the SMILES notation for 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol?
The canonical SMILES for 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol is Cc1ccc(CCCCO)c(NCC(C)(C)C)c1.
What is the InChIKey of 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol?
The InChIKey is PKYRCXZZPBNNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-8-9-14(7-5-6-10-18)15(11-13)17-12-16(2,3)4/h8-9,11,17-18H,5-7,10,12H2,1-4H3.
What are the key properties of 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol?
4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol has a molecular weight of 249.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropylamino)-4-methylphenyl]butan-1-ol is sourced from PubChem (CID 59833437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).