(3S)-1-tritylazepan-3-amine

C25H28N2 — CID 54215534

IUPAC(3S)-1-tritylazepan-3-amine
SMILESN[C@H]1CCCCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H28N2/c26-24-18-10-11-19-27(20-24)25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,24H,10-11,18-20,26H2/t24-/m0/s1
InChIKeyPYXVPBLLWIGXEJ-DEOSSOPVSA-N
MW356.51 g/mol
LogP4.79
Rot. Bonds4

About (3S)-1-tritylazepan-3-amine

(3S)-1-tritylazepan-3-amine (PubChem CID 54215534) has the molecular formula C25H28N2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (3S)-1-tritylazepan-3-amine.

Molecular Properties

Compound Name(3S)-1-tritylazepan-3-amine
PubChem CID54215534
Molecular FormulaC25H28N2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC Name(3S)-1-tritylazepan-3-amine
SMILESN[C@H]1CCCCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H28N2/c26-24-18-10-11-19-27(20-24)25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,24H,10-11,18-20,26H2/t24-/m0/s1
InChIKeyPYXVPBLLWIGXEJ-DEOSSOPVSA-N
XLogP4.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tritylazepan-3-amine?
The IUPAC name of (3S)-1-tritylazepan-3-amine (CID 54215534) is (3S)-1-tritylazepan-3-amine.
What is the SMILES notation for (3S)-1-tritylazepan-3-amine?
The canonical SMILES for (3S)-1-tritylazepan-3-amine is N[C@H]1CCCCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S)-1-tritylazepan-3-amine?
The InChIKey is PYXVPBLLWIGXEJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N2/c26-24-18-10-11-19-27(20-24)25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,24H,10-11,18-20,26H2/t24-/m0/s1.
What are the key properties of (3S)-1-tritylazepan-3-amine?
(3S)-1-tritylazepan-3-amine has a molecular weight of 356.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tritylazepan-3-amine is sourced from PubChem (CID 54215534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).