(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol

C16H28N2O2 — CID 57395036

IUPAC(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1ccc(CN[C@H](CC)CO)cc1
InChIInChI=1S/C16H28N2O2/c1-3-15(11-19)17-9-13-5-7-14(8-6-13)10-18-16(4-2)12-20/h5-8,15-20H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyOVGVHWIFVJZPME-HZPDHXFCSA-N
MW280.41 g/mol
LogP1.41
Rot. Bonds10

About (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol

(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol (PubChem CID 57395036) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol
PubChem CID57395036
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1ccc(CN[C@H](CC)CO)cc1
InChIInChI=1S/C16H28N2O2/c1-3-15(11-19)17-9-13-5-7-14(8-6-13)10-18-16(4-2)12-20/h5-8,15-20H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1
InChIKeyOVGVHWIFVJZPME-HZPDHXFCSA-N
XLogP1.41
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol (CID 57395036) is (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol is CC[C@H](CO)NCc1ccc(CN[C@H](CC)CO)cc1.
What is the InChIKey of (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol?
The InChIKey is OVGVHWIFVJZPME-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-15(11-19)17-9-13-5-7-14(8-6-13)10-18-16(4-2)12-20/h5-8,15-20H,3-4,9-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol?
(2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol has a molecular weight of 280.41 g/mol, XLogP of 1.41, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 57395036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).