(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol

C16H26BrNO3 — CID 29226823

IUPAC(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
SMILESCCCOc1c(Br)cc(CN[C@@H](CC)CO)cc1OCC
InChIInChI=1S/C16H26BrNO3/c1-4-7-21-16-14(17)8-12(9-15(16)20-6-3)10-18-13(5-2)11-19/h8-9,13,18-19H,4-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyREGMLPSRMLUXOF-ZDUSSCGKSA-N
MW360.29 g/mol
LogP3.50
Rot. Bonds10

About (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol

(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol (PubChem CID 29226823) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
PubChem CID29226823
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
SMILESCCCOc1c(Br)cc(CN[C@@H](CC)CO)cc1OCC
InChIInChI=1S/C16H26BrNO3/c1-4-7-21-16-14(17)8-12(9-15(16)20-6-3)10-18-13(5-2)11-19/h8-9,13,18-19H,4-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyREGMLPSRMLUXOF-ZDUSSCGKSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51994305
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
CID 11841955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol (CID 29226823) is (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol is CCCOc1c(Br)cc(CN[C@@H](CC)CO)cc1OCC.
What is the InChIKey of (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol?
The InChIKey is REGMLPSRMLUXOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-4-7-21-16-14(17)8-12(9-15(16)20-6-3)10-18-13(5-2)11-19/h8-9,13,18-19H,4-7,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol has a molecular weight of 360.29 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 29226823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).