1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine

C17H27N3 — CID 126449596

IUPAC1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine
SMILESCc1cc(C)cc(N2CCC(N[C@H]3CCNC3)CC2)c1
InChIInChI=1S/C17H27N3/c1-13-9-14(2)11-17(10-13)20-7-4-15(5-8-20)19-16-3-6-18-12-16/h9-11,15-16,18-19H,3-8,12H2,1-2H3/t16-/m0/s1
InChIKeyWHRYOKLEGBETSR-INIZCTEOSA-N
MW273.42 g/mol
LogP2.22
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine

1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine (PubChem CID 126449596) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine
PubChem CID126449596
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine
SMILESCc1cc(C)cc(N2CCC(N[C@H]3CCNC3)CC2)c1
InChIInChI=1S/C17H27N3/c1-13-9-14(2)11-17(10-13)20-7-4-15(5-8-20)19-16-3-6-18-12-16/h9-11,15-16,18-19H,3-8,12H2,1-2H3/t16-/m0/s1
InChIKeyWHRYOKLEGBETSR-INIZCTEOSA-N
XLogP2.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine (CID 126449596) is 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine is Cc1cc(C)cc(N2CCC(N[C@H]3CCNC3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine?
The InChIKey is WHRYOKLEGBETSR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3/c1-13-9-14(2)11-17(10-13)20-7-4-15(5-8-20)19-16-3-6-18-12-16/h9-11,15-16,18-19H,3-8,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine?
1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine has a molecular weight of 273.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-[(3S)-pyrrolidin-3-yl]piperidin-4-amine is sourced from PubChem (CID 126449596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).