1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine

C27H56N2 — CID 159799194

IUPAC1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine
SMILESCC(C)CCN1CCCC(C(C)C)C1.CC(C)CCN1CC[C@H](C)C(C(C)C)C1
InChIInChI=1S/C14H29N.C13H27N/c1-11(2)6-8-15-9-7-13(5)14(10-15)12(3)4;1-11(2)7-9-14-8-5-6-13(10-14)12(3)4/h11-14H,6-10H2,1-5H3;11-13H,5-10H2,1-4H3/t13-,14?;/m0./s1
InChIKeyNJOLIWIFEWGOQK-GPFYXIAXSA-N
MW408.76 g/mol
LogP7.05
Rot. Bonds8

About 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine

1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine (PubChem CID 159799194) has the molecular formula C27H56N2 and a molecular weight of 408.76 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine
PubChem CID159799194
Molecular FormulaC27H56N2
Molecular Weight408.76 g/mol
Exact Mass408.44
IUPAC Name1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine
SMILESCC(C)CCN1CCCC(C(C)C)C1.CC(C)CCN1CC[C@H](C)C(C(C)C)C1
InChIInChI=1S/C14H29N.C13H27N/c1-11(2)6-8-15-9-7-13(5)14(10-15)12(3)4;1-11(2)7-9-14-8-5-6-13(10-14)12(3)4/h11-14H,6-10H2,1-5H3;11-13H,5-10H2,1-4H3/t13-,14?;/m0./s1
InChIKeyNJOLIWIFEWGOQK-GPFYXIAXSA-N
XLogP7.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-methyl-3-propan-2-yl-1-propylpiperidine
CID 134195529
(4R)-1-ethyl-4-methyl-3-propan-2-ylpiperidine
CID 166105032
4-bromo-3-methyl-1-(3-methylbutyl)piperidine
CID 114682410
1,4-dimethyl-3-propan-2-ylpiperidine
CID 139491712
3-fluoro-1-(3-methylbutyl)pyrrolidine
CID 67990286
1-(3-methylbutyl)-N-propan-2-ylpiperidin-4-amine
CID 164928841
ethane;N-methyl-1-(3-methylbutyl)pyrrolidin-3-amine
CID 166168128
3-iodo-1-(3-methylbutyl)pyrrolidine
CID 126716401
3-bromo-1-(3-methylbutyl)pyrrolidine
CID 80676511
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
(3R)-1-(3-methylbutyl)-3-[3-[(3R)-3-propan-2-ylpyrrolidin-1-yl]butyl]pyrrolidine
CID 126716410
1-[2-(4-propan-2-ylazepan-1-yl)ethyl]piperidin-4-amine
CID 79328072

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine?
The IUPAC name of 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine (CID 159799194) is 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine.
What is the SMILES notation for 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine?
The canonical SMILES for 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine is CC(C)CCN1CCCC(C(C)C)C1.CC(C)CCN1CC[C@H](C)C(C(C)C)C1.
What is the InChIKey of 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine?
The InChIKey is NJOLIWIFEWGOQK-GPFYXIAXSA-N. The full InChI is InChI=1S/C14H29N.C13H27N/c1-11(2)6-8-15-9-7-13(5)14(10-15)12(3)4;1-11(2)7-9-14-8-5-6-13(10-14)12(3)4/h11-14H,6-10H2,1-5H3;11-13H,5-10H2,1-4H3/t13-,14?;/m0./s1.
What are the key properties of 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine?
1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine has a molecular weight of 408.76 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-propan-2-ylpiperidine;(4S)-4-methyl-1-(3-methylbutyl)-3-propan-2-ylpiperidine is sourced from PubChem (CID 159799194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).