4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline

C27H32N2O — CID 10501178

IUPAC4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O/c28-26-13-11-23(12-14-26)21-29-18-15-22(16-19-29)17-20-30-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27H,15-21,28H2
InChIKeyRTMVHAXQDGDXHK-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.68
Rot. Bonds8

About 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline

4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline (PubChem CID 10501178) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline
PubChem CID10501178
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O/c28-26-13-11-23(12-14-26)21-29-18-15-22(16-19-29)17-20-30-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27H,15-21,28H2
InChIKeyRTMVHAXQDGDXHK-UHFFFAOYSA-N
XLogP5.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline (CID 10501178) is 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline is Nc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline?
The InChIKey is RTMVHAXQDGDXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c28-26-13-11-23(12-14-26)21-29-18-15-22(16-19-29)17-20-30-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27H,15-21,28H2.
What are the key properties of 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline?
4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline has a molecular weight of 400.57 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-benzhydryloxyethyl)piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 10501178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).