(2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one

C15H31N3O — CID 91647271

IUPAC(2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(CCCN(C)C)CC1
InChIInChI=1S/C15H31N3O/c1-12(2)14(16)15(19)18-10-7-13(8-11-18)6-5-9-17(3)4/h12-14H,5-11,16H2,1-4H3/t14-/m0/s1
InChIKeyDYSAKWPDRFNWPH-AWEZNQCLSA-N
MW269.43 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 91647271) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID91647271
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name(2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC(CCCN(C)C)CC1
InChIInChI=1S/C15H31N3O/c1-12(2)14(16)15(19)18-10-7-13(8-11-18)6-5-9-17(3)4/h12-14H,5-11,16H2,1-4H3/t14-/m0/s1
InChIKeyDYSAKWPDRFNWPH-AWEZNQCLSA-N
XLogP1.55
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one (CID 91647271) is (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC(CCCN(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is DYSAKWPDRFNWPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31N3O/c1-12(2)14(16)15(19)18-10-7-13(8-11-18)6-5-9-17(3)4/h12-14H,5-11,16H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 269.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 91647271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).