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

C14H22BrNO3 — CID 40726286

IUPAC(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1c(Br)cc(CN[C@@H](CC)CO)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3/h6-7,11,16-17H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyYWUIEYOVCLUJPV-NSHDSACASA-N
MW332.24 g/mol
LogP2.72
Rot. Bonds8

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

(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol (PubChem CID 40726286) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
PubChem CID40726286
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1c(Br)cc(CN[C@@H](CC)CO)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3/h6-7,11,16-17H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyYWUIEYOVCLUJPV-NSHDSACASA-N
XLogP2.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
CID 979758
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716048
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
(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-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol (CID 40726286) is (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol is CCOc1c(Br)cc(CN[C@@H](CC)CO)cc1OC.
What is the InChIKey of (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol?
The InChIKey is YWUIEYOVCLUJPV-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3/h6-7,11,16-17H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol has a molecular weight of 332.24 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 40726286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).