2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol

C16H33NO2 — CID 103933708

IUPAC2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H33NO2/c1-5-16(11-18,12-19)17-14-8-6-7-13(9-10-14)15(2,3)4/h13-14,17-19H,5-12H2,1-4H3
InChIKeyYOQDQVAEYYDJSQ-UHFFFAOYSA-N
MW271.44 g/mol
LogP2.70
Rot. Bonds5

About 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol

2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol (PubChem CID 103933708) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol
PubChem CID103933708
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H33NO2/c1-5-16(11-18,12-19)17-14-8-6-7-13(9-10-14)15(2,3)4/h13-14,17-19H,5-12H2,1-4H3
InChIKeyYOQDQVAEYYDJSQ-UHFFFAOYSA-N
XLogP2.70
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylamino)-2-ethylpropane-1,3-diol
CID 115924300
2-[[(4-tert-butylcycloheptyl)amino]methyl]-2-ethylbutan-1-ol
CID 106252194
2-ethyl-2-(thian-4-ylamino)propane-1,3-diol
CID 115924302
2-[(3-aminocyclohexyl)amino]-2-ethylpropane-1,3-diol
CID 107864835
2-ethyl-2-[(1-methylpiperidin-4-yl)amino]propane-1,3-diol
CID 115927628
4-tert-butyl-N-cyclopentylcycloheptan-1-amine
CID 65090444
4-tert-butyl-N-ethoxycycloheptan-1-amine
CID 82706330
2-ethyl-2-[(3-ethylcyclopentyl)amino]propane-1,3-diol
CID 115924310
1,4-ditert-butylcycloheptane
CID 58579546
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-2-ethylpropane-1,3-diol
CID 103935645
4-tert-butyl-N-propan-2-ylcycloheptan-1-amine
CID 65090392
[1-[[(4-tert-butylcycloheptyl)amino]methyl]cyclopropyl]methanol
CID 115320185

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol (CID 103933708) is 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is YOQDQVAEYYDJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-5-16(11-18,12-19)17-14-8-6-7-13(9-10-14)15(2,3)4/h13-14,17-19H,5-12H2,1-4H3.
What are the key properties of 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol?
2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 271.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylcycloheptyl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103933708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).