(2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol

C14H17BrN2O — CID 133337923

IUPAC(2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccnc2ccc(Br)cc12
InChIInChI=1S/C14H17BrN2O/c1-9(2)14(8-18)17-13-5-6-16-12-4-3-10(15)7-11(12)13/h3-7,9,14,18H,8H2,1-2H3,(H,16,17)/t14-/m1/s1
InChIKeyDWOCYLZIAARPEK-CQSZACIVSA-N
MW309.21 g/mol
LogP3.43
Rot. Bonds4

About (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol

(2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol (PubChem CID 133337923) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol
PubChem CID133337923
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name(2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccnc2ccc(Br)cc12
InChIInChI=1S/C14H17BrN2O/c1-9(2)14(8-18)17-13-5-6-16-12-4-3-10(15)7-11(12)13/h3-7,9,14,18H,8H2,1-2H3,(H,16,17)/t14-/m1/s1
InChIKeyDWOCYLZIAARPEK-CQSZACIVSA-N
XLogP3.43
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol (CID 133337923) is (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1ccnc2ccc(Br)cc12.
What is the InChIKey of (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol?
The InChIKey is DWOCYLZIAARPEK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-9(2)14(8-18)17-13-5-6-16-12-4-3-10(15)7-11(12)13/h3-7,9,14,18H,8H2,1-2H3,(H,16,17)/t14-/m1/s1.
What are the key properties of (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol?
(2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol has a molecular weight of 309.21 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromoquinolin-4-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 133337923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).