(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol

C21H28N2O — CID 118738500

IUPAC(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol
SMILESCN1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C21H28N2O/c1-22-13-12-20(14-21(24)17-22)23(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,20-21,24H,12-17H2,1H3/t20-,21-/m0/s1
InChIKeyNNRFALMVVXFWHE-SFTDATJTSA-N
MW324.47 g/mol
LogP3.14
Rot. Bonds5

About (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol

(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol (PubChem CID 118738500) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol
PubChem CID118738500
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol
SMILESCN1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@H](O)C1
InChIInChI=1S/C21H28N2O/c1-22-13-12-20(14-21(24)17-22)23(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,20-21,24H,12-17H2,1H3/t20-,21-/m0/s1
InChIKeyNNRFALMVVXFWHE-SFTDATJTSA-N
XLogP3.14
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol?
The IUPAC name of (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol (CID 118738500) is (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol.
What is the SMILES notation for (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol?
The canonical SMILES for (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol is CN1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)C[C@H](O)C1.
What is the InChIKey of (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol?
The InChIKey is NNRFALMVVXFWHE-SFTDATJTSA-N. The full InChI is InChI=1S/C21H28N2O/c1-22-13-12-20(14-21(24)17-22)23(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,20-21,24H,12-17H2,1H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol?
(3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol has a molecular weight of 324.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(dibenzylamino)-1-methylazepan-3-ol is sourced from PubChem (CID 118738500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).