1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine

C21H42N2O — CID 29105409

IUPAC1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine
SMILESCC(C)CC[C@]1(CCNC2CCN(C)CC2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C21H42N2O/c1-17(2)6-9-21(11-15-24-20(16-21)18(3)4)10-12-22-19-7-13-23(5)14-8-19/h17-20,22H,6-16H2,1-5H3/t20-,21-/m0/s1
InChIKeyUOPPJLUPPAPMDX-SFTDATJTSA-N
MW338.58 g/mol
LogP4.32
Rot. Bonds8

About 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine

1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine (PubChem CID 29105409) has the molecular formula C21H42N2O and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine
PubChem CID29105409
Molecular FormulaC21H42N2O
Molecular Weight338.58 g/mol
Exact Mass338.33
IUPAC Name1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine
SMILESCC(C)CC[C@]1(CCNC2CCN(C)CC2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C21H42N2O/c1-17(2)6-9-21(11-15-24-20(16-21)18(3)4)10-12-22-19-7-13-23(5)14-8-19/h17-20,22H,6-16H2,1-5H3/t20-,21-/m0/s1
InChIKeyUOPPJLUPPAPMDX-SFTDATJTSA-N
XLogP4.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine?
The IUPAC name of 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine (CID 29105409) is 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine is CC(C)CC[C@]1(CCNC2CCN(C)CC2)CCO[C@H](C(C)C)C1.
What is the InChIKey of 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine?
The InChIKey is UOPPJLUPPAPMDX-SFTDATJTSA-N. The full InChI is InChI=1S/C21H42N2O/c1-17(2)6-9-21(11-15-24-20(16-21)18(3)4)10-12-22-19-7-13-23(5)14-8-19/h17-20,22H,6-16H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine?
1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine has a molecular weight of 338.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(2S,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]piperidin-4-amine is sourced from PubChem (CID 29105409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).