2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol

C21H30N2O — CID 16752583

IUPAC2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol
SMILESCc1ccc(O)c(C(CCC(N(C)C)N(C)C)c2ccccc2)c1
InChIInChI=1S/C21H30N2O/c1-16-11-13-20(24)19(15-16)18(17-9-7-6-8-10-17)12-14-21(22(2)3)23(4)5/h6-11,13,15,18,21,24H,12,14H2,1-5H3
InChIKeyVFOPXPBDWOLXBN-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.06
Rot. Bonds7

About 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol

2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol (PubChem CID 16752583) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol.

Molecular Properties

Compound Name2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol
PubChem CID16752583
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol
SMILESCc1ccc(O)c(C(CCC(N(C)C)N(C)C)c2ccccc2)c1
InChIInChI=1S/C21H30N2O/c1-16-11-13-20(24)19(15-16)18(17-9-7-6-8-10-17)12-14-21(22(2)3)23(4)5/h6-11,13,15,18,21,24H,12,14H2,1-5H3
InChIKeyVFOPXPBDWOLXBN-UHFFFAOYSA-N
XLogP4.06
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-3-(dimethylamino)-1-phenylpropyl]-4-methylphenol
CID 59775365
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-5-methylphenyl]-phenylmethyl]-6-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-4-methylphenol
CID 23156103
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569
(3R)-N-benzyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
CID 27377336
(3S)-3-(2-hydroxy-5-methylphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 40595933
4-[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanoyl]piperazine-1-carbaldehyde
CID 2012457

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol?
The IUPAC name of 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol (CID 16752583) is 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol.
What is the SMILES notation for 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol?
The canonical SMILES for 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol is Cc1ccc(O)c(C(CCC(N(C)C)N(C)C)c2ccccc2)c1.
What is the InChIKey of 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol?
The InChIKey is VFOPXPBDWOLXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-16-11-13-20(24)19(15-16)18(17-9-7-6-8-10-17)12-14-21(22(2)3)23(4)5/h6-11,13,15,18,21,24H,12,14H2,1-5H3.
What are the key properties of 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol?
2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol has a molecular weight of 326.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol is sourced from PubChem (CID 16752583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).