(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol

C33H48BrNO — CID 98563435

IUPAC(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol
SMILESCCCCCCCCN(CCCCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C33H48BrNO/c1-4-6-8-10-12-16-22-35(23-17-13-11-9-7-5-2)26(3)33(36)28-21-20-27-25-32(34)30-19-15-14-18-29(30)31(27)24-28/h14-15,18-21,24-26,33,36H,4-13,16-17,22-23H2,1-3H3/t26-,33-/m1/s1
InChIKeyNKCKUGWRAMLUEQ-UTONBFNKSA-N
MW554.66 g/mol
LogP10.20
Rot. Bonds17

About (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol

(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol (PubChem CID 98563435) has the molecular formula C33H48BrNO and a molecular weight of 554.66 g/mol. Its IUPAC name is (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol
PubChem CID98563435
Molecular FormulaC33H48BrNO
Molecular Weight554.66 g/mol
Exact Mass553.29
IUPAC Name(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol
SMILESCCCCCCCCN(CCCCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C33H48BrNO/c1-4-6-8-10-12-16-22-35(23-17-13-11-9-7-5-2)26(3)33(36)28-21-20-27-25-32(34)30-19-15-14-18-29(30)31(27)24-28/h14-15,18-21,24-26,33,36H,4-13,16-17,22-23H2,1-3H3/t26-,33-/m1/s1
InChIKeyNKCKUGWRAMLUEQ-UTONBFNKSA-N
XLogP10.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol?
The IUPAC name of (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol (CID 98563435) is (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol.
What is the SMILES notation for (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol?
The canonical SMILES for (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol is CCCCCCCCN(CCCCCCCC)[C@H](C)[C@@H](O)c1ccc2cc(Br)c3ccccc3c2c1.
What is the InChIKey of (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol?
The InChIKey is NKCKUGWRAMLUEQ-UTONBFNKSA-N. The full InChI is InChI=1S/C33H48BrNO/c1-4-6-8-10-12-16-22-35(23-17-13-11-9-7-5-2)26(3)33(36)28-21-20-27-25-32(34)30-19-15-14-18-29(30)31(27)24-28/h14-15,18-21,24-26,33,36H,4-13,16-17,22-23H2,1-3H3/t26-,33-/m1/s1.
What are the key properties of (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol?
(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol has a molecular weight of 554.66 g/mol, XLogP of 10.20, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol is sourced from PubChem (CID 98563435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).