N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine

C36H78F3N5 — CID 160546880

IUPACN,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine
SMILESCC1CCCN(C)C1.CC1CCN(C)CC1.CN1CCCC(C(F)(F)F)C1.CNC(C)C(C)C(C)C.CNC(C)CC(C)C
InChIInChI=1S/C8H19N.C7H12F3N.2C7H15N.C7H17N/c1-6(2)7(3)8(4)9-5;1-11-4-2-3-6(5-11)7(8,9)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6(2)5-7(3)8-4/h6-9H,1-5H3;6H,2-5H2,1H3;2*7H,3-6H2,1-2H3;6-8H,5H2,1-4H3
InChIKeyQXNWYQRQOMPPTA-UHFFFAOYSA-N
MW638.05 g/mol
LogP8.11
Rot. Bonds6

About N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine

N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine (PubChem CID 160546880) has the molecular formula C36H78F3N5 and a molecular weight of 638.05 g/mol. Its IUPAC name is N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine
PubChem CID160546880
Molecular FormulaC36H78F3N5
Molecular Weight638.05 g/mol
Exact Mass637.62
IUPAC NameN,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine
SMILESCC1CCCN(C)C1.CC1CCN(C)CC1.CN1CCCC(C(F)(F)F)C1.CNC(C)C(C)C(C)C.CNC(C)CC(C)C
InChIInChI=1S/C8H19N.C7H12F3N.2C7H15N.C7H17N/c1-6(2)7(3)8(4)9-5;1-11-4-2-3-6(5-11)7(8,9)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6(2)5-7(3)8-4/h6-9H,1-5H3;6H,2-5H2,1H3;2*7H,3-6H2,1-2H3;6-8H,5H2,1-4H3
InChIKeyQXNWYQRQOMPPTA-UHFFFAOYSA-N
XLogP8.11
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.05
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine?
The IUPAC name of N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine (CID 160546880) is N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine.
What is the SMILES notation for N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine?
The canonical SMILES for N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine is CC1CCCN(C)C1.CC1CCN(C)CC1.CN1CCCC(C(F)(F)F)C1.CNC(C)C(C)C(C)C.CNC(C)CC(C)C.
What is the InChIKey of N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine?
The InChIKey is QXNWYQRQOMPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H12F3N.2C7H15N.C7H17N/c1-6(2)7(3)8(4)9-5;1-11-4-2-3-6(5-11)7(8,9)10;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-6(2)5-7(3)8-4/h6-9H,1-5H3;6H,2-5H2,1H3;2*7H,3-6H2,1-2H3;6-8H,5H2,1-4H3.
What are the key properties of N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine?
N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine has a molecular weight of 638.05 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylpentan-2-amine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1-methyl-3-(trifluoromethyl)piperidine;N,3,4-trimethylpentan-2-amine is sourced from PubChem (CID 160546880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).