(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine

C17H27N — CID 158164357

IUPAC(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
SMILESC[C@H]1CCCN(Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C17H27N/c1-14-6-5-11-18(12-14)13-15-7-9-16(10-8-15)17(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m0/s1
InChIKeyWLCOTKPJHZVIIZ-AWEZNQCLSA-N
MW245.41 g/mol
LogP4.22
Rot. Bonds2

About (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine

(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine (PubChem CID 158164357) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
PubChem CID158164357
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
SMILESC[C@H]1CCCN(Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C17H27N/c1-14-6-5-11-18(12-14)13-15-7-9-16(10-8-15)17(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m0/s1
InChIKeyWLCOTKPJHZVIIZ-AWEZNQCLSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
1-benzyl-3-methylpiperidine
CID 2794856
2-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346515
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 83960996
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine?
The IUPAC name of (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine (CID 158164357) is (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine?
The canonical SMILES for (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine is C[C@H]1CCCN(Cc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine?
The InChIKey is WLCOTKPJHZVIIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N/c1-14-6-5-11-18(12-14)13-15-7-9-16(10-8-15)17(2,3)4/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine?
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine has a molecular weight of 245.41 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine is sourced from PubChem (CID 158164357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).