(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol

C15H25NO3 — CID 40726397

IUPAC(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1ccc(CN[C@@H](CC)CO)cc1OCC
InChIInChI=1S/C15H25NO3/c1-4-13(11-17)16-10-12-7-8-14(18-5-2)15(9-12)19-6-3/h7-9,13,16-17H,4-6,10-11H2,1-3H3/t13-/m0/s1
InChIKeyVQDKJCFODPUKOT-ZDUSSCGKSA-N
MW267.37 g/mol
LogP2.34
Rot. Bonds9

About (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol

(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol (PubChem CID 40726397) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
PubChem CID40726397
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1ccc(CN[C@@H](CC)CO)cc1OCC
InChIInChI=1S/C15H25NO3/c1-4-13(11-17)16-10-12-7-8-14(18-5-2)15(9-12)19-6-3/h7-9,13,16-17H,4-6,10-11H2,1-3H3/t13-/m0/s1
InChIKeyVQDKJCFODPUKOT-ZDUSSCGKSA-N
XLogP2.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
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
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
CID 17365870
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
(2R)-2-[(3-ethoxyphenyl)methylamino]butan-1-ol
CID 40727274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol (CID 40726397) is (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol is CCOc1ccc(CN[C@@H](CC)CO)cc1OCC.
What is the InChIKey of (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol?
The InChIKey is VQDKJCFODPUKOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-13(11-17)16-10-12-7-8-14(18-5-2)15(9-12)19-6-3/h7-9,13,16-17H,4-6,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol has a molecular weight of 267.37 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 40726397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).