(7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol

C14H24N2O2 — CID 70303859

IUPAC(7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol
SMILESNC(CO)CCCC[C@@H](O)[C@@H](N)c1ccccc1
InChIInChI=1S/C14H24N2O2/c15-12(10-17)8-4-5-9-13(18)14(16)11-6-2-1-3-7-11/h1-3,6-7,12-14,17-18H,4-5,8-10,15-16H2/t12?,13-,14+/m1/s1
InChIKeyRXSZYCWLRUUKPO-IUZLNWEFSA-N
MW252.36 g/mol
LogP0.93
Rot. Bonds8

About (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol

(7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol (PubChem CID 70303859) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol.

Molecular Properties

Compound Name(7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol
PubChem CID70303859
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol
SMILESNC(CO)CCCC[C@@H](O)[C@@H](N)c1ccccc1
InChIInChI=1S/C14H24N2O2/c15-12(10-17)8-4-5-9-13(18)14(16)11-6-2-1-3-7-11/h1-3,6-7,12-14,17-18H,4-5,8-10,15-16H2/t12?,13-,14+/m1/s1
InChIKeyRXSZYCWLRUUKPO-IUZLNWEFSA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol?
The IUPAC name of (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol (CID 70303859) is (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol.
What is the SMILES notation for (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol?
The canonical SMILES for (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol is NC(CO)CCCC[C@@H](O)[C@@H](N)c1ccccc1.
What is the InChIKey of (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol?
The InChIKey is RXSZYCWLRUUKPO-IUZLNWEFSA-N. The full InChI is InChI=1S/C14H24N2O2/c15-12(10-17)8-4-5-9-13(18)14(16)11-6-2-1-3-7-11/h1-3,6-7,12-14,17-18H,4-5,8-10,15-16H2/t12?,13-,14+/m1/s1.
What are the key properties of (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol?
(7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol has a molecular weight of 252.36 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-2,8-diamino-8-phenyloctane-1,7-diol is sourced from PubChem (CID 70303859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).