(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol

C16H27NO3 — CID 93162876

IUPAC(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCCOC)Cc1cccc(OC)c1
InChIInChI=1S/C16H27NO3/c1-4-15(18)13-17(9-6-10-19-2)12-14-7-5-8-16(11-14)20-3/h5,7-8,11,15,18H,4,6,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyWAZSSMASUBJIOP-HNNXBMFYSA-N
MW281.40 g/mol
LogP2.30
Rot. Bonds10

About (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol

(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol (PubChem CID 93162876) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
PubChem CID93162876
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCCOC)Cc1cccc(OC)c1
InChIInChI=1S/C16H27NO3/c1-4-15(18)13-17(9-6-10-19-2)12-14-7-5-8-16(11-14)20-3/h5,7-8,11,15,18H,4,6,9-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyWAZSSMASUBJIOP-HNNXBMFYSA-N
XLogP2.30
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
2-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]-1-phenylethanol
CID 24713596
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
1-[3-methoxypropyl-[(3-methylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 24714136
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 24713597
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol (CID 93162876) is (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol is CC[C@H](O)CN(CCCOC)Cc1cccc(OC)c1.
What is the InChIKey of (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol?
The InChIKey is WAZSSMASUBJIOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-15(18)13-17(9-6-10-19-2)12-14-7-5-8-16(11-14)20-3/h5,7-8,11,15,18H,4,6,9-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol?
(2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]butan-2-ol is sourced from PubChem (CID 93162876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).