(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol

C18H17BrN2O — CID 133329147

IUPAC(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol
SMILESOCC[C@@H](Nc1ccnc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C18H17BrN2O/c19-14-6-7-17-15(12-14)18(8-10-20-17)21-16(9-11-22)13-4-2-1-3-5-13/h1-8,10,12,16,22H,9,11H2,(H,20,21)/t16-/m1/s1
InChIKeySSILQPOJEPHSAT-MRXNPFEDSA-N
MW357.25 g/mol
LogP4.53
Rot. Bonds5

About (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol

(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol (PubChem CID 133329147) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol
PubChem CID133329147
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol
SMILESOCC[C@@H](Nc1ccnc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C18H17BrN2O/c19-14-6-7-17-15(12-14)18(8-10-20-17)21-16(9-11-22)13-4-2-1-3-5-13/h1-8,10,12,16,22H,9,11H2,(H,20,21)/t16-/m1/s1
InChIKeySSILQPOJEPHSAT-MRXNPFEDSA-N
XLogP4.53
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol (CID 133329147) is (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol is OCC[C@@H](Nc1ccnc2ccc(Br)cc12)c1ccccc1.
What is the InChIKey of (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol?
The InChIKey is SSILQPOJEPHSAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17BrN2O/c19-14-6-7-17-15(12-14)18(8-10-20-17)21-16(9-11-22)13-4-2-1-3-5-13/h1-8,10,12,16,22H,9,11H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol?
(3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol has a molecular weight of 357.25 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-bromoquinolin-4-yl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 133329147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).