(2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine

C19H24N2O — CID 71450958

IUPAC(2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine
SMILES[3H]c1cc([3H])cc([C@@H]2NCCC[C@@H]2NCc2ccccc2OC)c1
InChIInChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1/i3T,4T
InChIKeyDTQNEFOKTXXQKV-XRLBDJASSA-N
MW300.43 g/mol
LogP3.28
Rot. Bonds5

About (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine

(2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine (PubChem CID 71450958) has the molecular formula C19H24N2O and a molecular weight of 300.43 g/mol. Its IUPAC name is (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine
PubChem CID71450958
Molecular FormulaC19H24N2O
Molecular Weight300.43 g/mol
Exact Mass300.21
IUPAC Name(2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine
SMILES[3H]c1cc([3H])cc([C@@H]2NCCC[C@@H]2NCc2ccccc2OC)c1
InChIInChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1/i3T,4T
InChIKeyDTQNEFOKTXXQKV-XRLBDJASSA-N
XLogP3.28
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine?
The IUPAC name of (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine (CID 71450958) is (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine.
What is the SMILES notation for (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine?
The canonical SMILES for (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine is [3H]c1cc([3H])cc([C@@H]2NCCC[C@@H]2NCc2ccccc2OC)c1.
What is the InChIKey of (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine?
The InChIKey is DTQNEFOKTXXQKV-XRLBDJASSA-N. The full InChI is InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1/i3T,4T.
What are the key properties of (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine?
(2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine has a molecular weight of 300.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,5-ditritiophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine is sourced from PubChem (CID 71450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).