2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol

C12H26N2O2 — CID 50962485

IUPAC2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol
SMILESCC(C)CN1CCCN(C(CO)CO)CC1
InChIInChI=1S/C12H26N2O2/c1-11(2)8-13-4-3-5-14(7-6-13)12(9-15)10-16/h11-12,15-16H,3-10H2,1-2H3
InChIKeyBKLLHHKUAVOQJG-UHFFFAOYSA-N
MW230.35 g/mol
LogP0.00
Rot. Bonds5

About 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol

2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol (PubChem CID 50962485) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol
PubChem CID50962485
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol
SMILESCC(C)CN1CCCN(C(CO)CO)CC1
InChIInChI=1S/C12H26N2O2/c1-11(2)8-13-4-3-5-14(7-6-13)12(9-15)10-16/h11-12,15-16H,3-10H2,1-2H3
InChIKeyBKLLHHKUAVOQJG-UHFFFAOYSA-N
XLogP0.00
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol (CID 50962485) is 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol is CC(C)CN1CCCN(C(CO)CO)CC1.
What is the InChIKey of 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol?
The InChIKey is BKLLHHKUAVOQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-11(2)8-13-4-3-5-14(7-6-13)12(9-15)10-16/h11-12,15-16H,3-10H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol?
2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol has a molecular weight of 230.35 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]propane-1,3-diol is sourced from PubChem (CID 50962485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).