2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol

C14H31N3O — CID 171359705

IUPAC2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol
SMILESC[C@@H](CN1CCCCCC1)NCCN(C)CCO
InChIInChI=1S/C14H31N3O/c1-14(15-7-10-16(2)11-12-18)13-17-8-5-3-4-6-9-17/h14-15,18H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyCBNPCJSWSVYZSB-AWEZNQCLSA-N
MW257.42 g/mol
LogP0.76
Rot. Bonds8

About 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol

2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol (PubChem CID 171359705) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol
PubChem CID171359705
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol
SMILESC[C@@H](CN1CCCCCC1)NCCN(C)CCO
InChIInChI=1S/C14H31N3O/c1-14(15-7-10-16(2)11-12-18)13-17-8-5-3-4-6-9-17/h14-15,18H,3-13H2,1-2H3/t14-/m0/s1
InChIKeyCBNPCJSWSVYZSB-AWEZNQCLSA-N
XLogP0.76
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol?
The IUPAC name of 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol (CID 171359705) is 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol.
What is the SMILES notation for 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol?
The canonical SMILES for 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol is C[C@@H](CN1CCCCCC1)NCCN(C)CCO.
What is the InChIKey of 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol?
The InChIKey is CBNPCJSWSVYZSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H31N3O/c1-14(15-7-10-16(2)11-12-18)13-17-8-5-3-4-6-9-17/h14-15,18H,3-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol?
2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol has a molecular weight of 257.42 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-(azepan-1-yl)propan-2-yl]amino]ethyl-methylamino]ethanol is sourced from PubChem (CID 171359705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).