(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol

C17H30N2O4 — CID 100974736

IUPAC(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol
SMILESCC[C@H](CO)N(C)N[C@H](CC)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H30N2O4/c1-7-13(11-20)19(3)18-14(8-2)12-9-15(21-4)17(23-6)16(10-12)22-5/h9-10,13-14,18,20H,7-8,11H2,1-6H3/t13-,14-/m1/s1
InChIKeyVEJNQLADKVBDPJ-ZIAGYGMSSA-N
MW326.44 g/mol
LogP2.37
Rot. Bonds10

About (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol

(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol (PubChem CID 100974736) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol
PubChem CID100974736
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol
SMILESCC[C@H](CO)N(C)N[C@H](CC)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H30N2O4/c1-7-13(11-20)19(3)18-14(8-2)12-9-15(21-4)17(23-6)16(10-12)22-5/h9-10,13-14,18,20H,7-8,11H2,1-6H3/t13-,14-/m1/s1
InChIKeyVEJNQLADKVBDPJ-ZIAGYGMSSA-N
XLogP2.37
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-2-(3,4,5-trimethoxyphenyl)ethanol
CID 61054231
3-ethyl-N-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 105028365
[3-ethyl-1-(3,4,5-trimethoxyphenyl)pentyl]hydrazine
CID 105330965
3-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-1-ol
CID 65376786
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
N,N-dimethyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 116914683
4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol
CID 106841280
N,N',N'-trimethyl-1-(3,4,5-trimethoxyphenyl)methanediamine
CID 116909317
[4,4,4-trifluoro-1-(3,4,5-trimethoxyphenyl)butyl]hydrazine
CID 105313821
N,N'-dimethyl-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine
CID 116948624
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
N-ethyl-1-(3,4,5-trimethoxyphenyl)pent-3-yn-1-amine
CID 115819415

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol?
The IUPAC name of (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol (CID 100974736) is (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol is CC[C@H](CO)N(C)N[C@H](CC)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol?
The InChIKey is VEJNQLADKVBDPJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-7-13(11-20)19(3)18-14(8-2)12-9-15(21-4)17(23-6)16(10-12)22-5/h9-10,13-14,18,20H,7-8,11H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol?
(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol has a molecular weight of 326.44 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol is sourced from PubChem (CID 100974736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).