3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol

C13H27NO2 — CID 66169877

IUPAC3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol
SMILESCCC1CCCC(NCC(C)(O)CO)CC1
InChIInChI=1S/C13H27NO2/c1-3-11-5-4-6-12(8-7-11)14-9-13(2,16)10-15/h11-12,14-16H,3-10H2,1-2H3
InChIKeyGDRJYVDEDUGHFB-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.68
Rot. Bonds5

About 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol

3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol (PubChem CID 66169877) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol
PubChem CID66169877
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol
SMILESCCC1CCCC(NCC(C)(O)CO)CC1
InChIInChI=1S/C13H27NO2/c1-3-11-5-4-6-12(8-7-11)14-9-13(2,16)10-15/h11-12,14-16H,3-10H2,1-2H3
InChIKeyGDRJYVDEDUGHFB-UHFFFAOYSA-N
XLogP1.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylamino)-2-methylpropane-1,2-diol
CID 66335197
N-(2,2-dimethylbutyl)-4-ethylcycloheptan-1-amine
CID 103460646
3-[(4-ethylcyclohexyl)amino]-2,2-dimethylpropan-1-ol
CID 81412355
1-(cyclopropylamino)-3-(3-ethylcyclohexyl)oxy-2-methylpropan-2-ol
CID 66335215
N-[1-[(4-ethylcycloheptyl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 65088547
tert-butyl N-[1-[(4-ethylcycloheptyl)amino]-2-methylpropan-2-yl]carbamate
CID 107249963
N-(2,2-dimethylpropyl)-4-propylcycloheptan-1-amine
CID 65091749
2-methyl-1-[(4-propan-2-ylcycloheptyl)amino]butan-2-ol
CID 65102608
(1R)-4-ethyl-N-methylcycloheptan-1-amine
CID 155058936
4-ethyl-N-(2-methoxy-2-methylpropyl)cyclohexan-1-amine
CID 115656258
N'-(4-ethylcycloheptyl)ethane-1,2-diamine
CID 65083098
3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
CID 66168318

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol (CID 66169877) is 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol is CCC1CCCC(NCC(C)(O)CO)CC1.
What is the InChIKey of 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol?
The InChIKey is GDRJYVDEDUGHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-11-5-4-6-12(8-7-11)14-9-13(2,16)10-15/h11-12,14-16H,3-10H2,1-2H3.
What are the key properties of 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol?
3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol has a molecular weight of 229.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcycloheptyl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66169877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).