2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol

C14H30N2O2 — CID 107865089

IUPAC2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)CC1CCCCCN1
InChIInChI=1S/C14H30N2O2/c1-3-14(10-17,11-18)16-12(2)9-13-7-5-4-6-8-15-13/h12-13,15-18H,3-11H2,1-2H3
InChIKeySZEYIYIJOMQOBH-UHFFFAOYSA-N
MW258.41 g/mol
LogP1.02
Rot. Bonds7

About 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol

2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol (PubChem CID 107865089) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol
PubChem CID107865089
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)CC1CCCCCN1
InChIInChI=1S/C14H30N2O2/c1-3-14(10-17,11-18)16-12(2)9-13-7-5-4-6-8-15-13/h12-13,15-18H,3-11H2,1-2H3
InChIKeySZEYIYIJOMQOBH-UHFFFAOYSA-N
XLogP1.02
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-piperidin-2-ylpropan-2-yl)cyclohexanamine
CID 79549011
2-N-[1-(azepan-2-yl)propan-2-yl]-1-N,1-N-diethylpropane-1,2-diamine
CID 79560887
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpropan-1-amine
CID 79553512
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpentan-3-amine
CID 79559883
4-[1-(azepan-2-yl)propan-2-ylamino]pentan-2-ol
CID 113376129
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-piperidin-2-ylpropanamide
CID 114010587
1-(azepan-2-yl)-N-[(1R)-1-cyclohexylethyl]propan-2-amine
CID 81384452
N-[1-(azepan-2-yl)propan-2-yl]-1-cyclohexylpropan-1-amine
CID 79560812
4-(1-piperidin-2-ylpropan-2-ylamino)butan-1-ol
CID 106840824
1-[1-(azepan-2-yl)propan-2-ylamino]-2,4-dimethylpentan-2-ol
CID 79560656
1-piperidin-2-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 79549593
3-methyl-N-(1-piperidin-2-ylpropan-2-yl)pentan-2-amine
CID 79539602

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol (CID 107865089) is 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC(C)CC1CCCCCN1.
What is the InChIKey of 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol?
The InChIKey is SZEYIYIJOMQOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-3-14(10-17,11-18)16-12(2)9-13-7-5-4-6-8-15-13/h12-13,15-18H,3-11H2,1-2H3.
What are the key properties of 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol?
2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol has a molecular weight of 258.41 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-2-yl)propan-2-ylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107865089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).