(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol

C23H34N2O2 — CID 59021873

IUPAC(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol
SMILESCCCCOc1cccc(C[C@H](N)[C@H](O)CNCc2cccc(CC)c2)c1
InChIInChI=1S/C23H34N2O2/c1-3-5-12-27-21-11-7-9-19(14-21)15-22(24)23(26)17-25-16-20-10-6-8-18(4-2)13-20/h6-11,13-14,22-23,25-26H,3-5,12,15-17,24H2,1-2H3/t22-,23+/m0/s1
InChIKeyJKDLPIYFUBCTHF-XZOQPEGZSA-N
MW370.54 g/mol
LogP3.45
Rot. Bonds12

About (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol

(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol (PubChem CID 59021873) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol
PubChem CID59021873
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol
SMILESCCCCOc1cccc(C[C@H](N)[C@H](O)CNCc2cccc(CC)c2)c1
InChIInChI=1S/C23H34N2O2/c1-3-5-12-27-21-11-7-9-19(14-21)15-22(24)23(26)17-25-16-20-10-6-8-18(4-2)13-20/h6-11,13-14,22-23,25-26H,3-5,12,15-17,24H2,1-2H3/t22-,23+/m0/s1
InChIKeyJKDLPIYFUBCTHF-XZOQPEGZSA-N
XLogP3.45
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-butoxyphenyl)methylamino]propan-2-ol
CID 54849199
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[4-[(3-ethylphenyl)methylamino]-1-(4-hexoxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 10310334
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-pyridin-3-ylbutan-2-ol
CID 69359579
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487215
N-[(3-butoxyphenyl)methyl]-4-ethylaniline
CID 39384038
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
3-[(3-ethoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731605
4-[[(3-butoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 59230604

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol (CID 59021873) is (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol is CCCCOc1cccc(C[C@H](N)[C@H](O)CNCc2cccc(CC)c2)c1.
What is the InChIKey of (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol?
The InChIKey is JKDLPIYFUBCTHF-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-3-5-12-27-21-11-7-9-19(14-21)15-22(24)23(26)17-25-16-20-10-6-8-18(4-2)13-20/h6-11,13-14,22-23,25-26H,3-5,12,15-17,24H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol?
(2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol has a molecular weight of 370.54 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3-butoxyphenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 59021873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).