(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

C21H25N5O — CID 58394121

IUPAC(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2cccc3n[nH]nc23)C1
InChIInChI=1S/C21H25N5O/c22-15-6-4-12-26(13-15)18-11-10-14-5-1-2-7-16(14)21(18)27-19-9-3-8-17-20(19)24-25-23-17/h1-3,5,7-9,15,18,21H,4,6,10-13,22H2,(H,23,24,25)/t15-,18-,21-/m0/s1
InChIKeyATAHOVUMTHSKSR-XERREHJYSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds3

About (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine

(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (PubChem CID 58394121) has the molecular formula C21H25N5O and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
PubChem CID58394121
Molecular FormulaC21H25N5O
Molecular Weight363.46 g/mol
Exact Mass363.21
IUPAC Name(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
SMILESN[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2cccc3n[nH]nc23)C1
InChIInChI=1S/C21H25N5O/c22-15-6-4-12-26(13-15)18-11-10-14-5-1-2-7-16(14)21(18)27-19-9-3-8-17-20(19)24-25-23-17/h1-3,5,7-9,15,18,21H,4,6,10-13,22H2,(H,23,24,25)/t15-,18-,21-/m0/s1
InChIKeyATAHOVUMTHSKSR-XERREHJYSA-N
XLogP2.82
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The IUPAC name of (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine (CID 58394121) is (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is N[C@H]1CCCN([C@H]2CCc3ccccc3[C@@H]2Oc2cccc3n[nH]nc23)C1.
What is the InChIKey of (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
The InChIKey is ATAHOVUMTHSKSR-XERREHJYSA-N. The full InChI is InChI=1S/C21H25N5O/c22-15-6-4-12-26(13-15)18-11-10-14-5-1-2-7-16(14)21(18)27-19-9-3-8-17-20(19)24-25-23-17/h1-3,5,7-9,15,18,21H,4,6,10-13,22H2,(H,23,24,25)/t15-,18-,21-/m0/s1.
What are the key properties of (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine?
(3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine has a molecular weight of 363.46 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2S)-1-(2H-benzotriazol-4-yloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine is sourced from PubChem (CID 58394121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).