3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol

C25H36N2O — CID 10177825

IUPAC3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol
SMILESCN1CCC[C@H]1CCN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(O)c1
InChIInChI=1S/C25H36N2O/c1-25(2,3)22-12-10-20(11-13-22)18-27(16-14-23-8-6-15-26(23)4)19-21-7-5-9-24(28)17-21/h5,7,9-13,17,23,28H,6,8,14-16,18-19H2,1-4H3/t23-/m0/s1
InChIKeyZSBRWILDZBIANU-QHCPKHFHSA-N
MW380.58 g/mol
LogP5.18
Rot. Bonds7

About 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol

3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol (PubChem CID 10177825) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol
PubChem CID10177825
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol
SMILESCN1CCC[C@H]1CCN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(O)c1
InChIInChI=1S/C25H36N2O/c1-25(2,3)22-12-10-20(11-13-22)18-27(16-14-23-8-6-15-26(23)4)19-21-7-5-9-24(28)17-21/h5,7,9-13,17,23,28H,6,8,14-16,18-19H2,1-4H3/t23-/m0/s1
InChIKeyZSBRWILDZBIANU-QHCPKHFHSA-N
XLogP5.18
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
CID 10270921
N-benzyl-2-(1-methylpyrrolidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 68668977
2-[2-(1,1-diphenylethoxy)ethyl]-1-methylpyrrolidine
CID 69304203
1-methyl-2-(3-phenylpropyl)pyrrolidine
CID 15758084
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979279
4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzene-1,2-diol
CID 94064047
2-bromo-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methylpropanamide
CID 114328289
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]aniline
CID 79304453
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
N-benzyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-4-phenylbutan-2-amine
CID 24988040
3-[[[4-(aminomethyl)phenyl]methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]phenol
CID 142934523

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol?
The IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol (CID 10177825) is 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol is CN1CCC[C@H]1CCN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(O)c1.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol?
The InChIKey is ZSBRWILDZBIANU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36N2O/c1-25(2,3)22-12-10-20(11-13-22)18-27(16-14-23-8-6-15-26(23)4)19-21-7-5-9-24(28)17-21/h5,7,9-13,17,23,28H,6,8,14-16,18-19H2,1-4H3/t23-/m0/s1.
What are the key properties of 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol?
3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol has a molecular weight of 380.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methyl-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]amino]methyl]phenol is sourced from PubChem (CID 10177825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).