(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol

C16H25NO3 — CID 7993249

IUPAC(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
SMILESC=CCOc1ccc(CN[C@@H](CC)CO)cc1OCC
InChIInChI=1S/C16H25NO3/c1-4-9-20-15-8-7-13(10-16(15)19-6-3)11-17-14(5-2)12-18/h4,7-8,10,14,17-18H,1,5-6,9,11-12H2,2-3H3/t14-/m0/s1
InChIKeyMCYXXMPCKPLTJO-AWEZNQCLSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds10

About (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol

(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol (PubChem CID 7993249) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
PubChem CID7993249
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
SMILESC=CCOc1ccc(CN[C@@H](CC)CO)cc1OCC
InChIInChI=1S/C16H25NO3/c1-4-9-20-15-8-7-13(10-16(15)19-6-3)11-17-14(5-2)12-18/h4,7-8,10,14,17-18H,1,5-6,9,11-12H2,2-3H3/t14-/m0/s1
InChIKeyMCYXXMPCKPLTJO-AWEZNQCLSA-N
XLogP2.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine
CID 78804015
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17290191
2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 4109207
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol (CID 7993249) is (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol is C=CCOc1ccc(CN[C@@H](CC)CO)cc1OCC.
What is the InChIKey of (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
The InChIKey is MCYXXMPCKPLTJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-9-20-15-8-7-13(10-16(15)19-6-3)11-17-14(5-2)12-18/h4,7-8,10,14,17-18H,1,5-6,9,11-12H2,2-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 7993249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).