ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen

C16H29NO2 — CID 143346324

IUPACethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
SMILESCC.CCC(C)(C)OC(=O)c1ccc(CN)cc1C.[H][H]
InChIInChI=1S/C14H21NO2.C2H6.H2/c1-5-14(3,4)17-13(16)12-7-6-11(9-15)8-10(12)2;1-2;/h6-8H,5,9,15H2,1-4H3;1-2H3;1H
InChIKeyZAAMZQQZEKBHQB-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.07
Rot. Bonds4

About ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen

ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen (PubChem CID 143346324) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
PubChem CID143346324
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
SMILESCC.CCC(C)(C)OC(=O)c1ccc(CN)cc1C.[H][H]
InChIInChI=1S/C14H21NO2.C2H6.H2/c1-5-14(3,4)17-13(16)12-7-6-11(9-15)8-10(12)2;1-2;/h6-8H,5,9,15H2,1-4H3;1-2H3;1H
InChIKeyZAAMZQQZEKBHQB-UHFFFAOYSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
1-[4-(aminomethyl)-2-methylphenyl]-3,3-dimethylbutan-1-one
CID 70321835
2-methylbutan-2-yl 2-[4-(aminomethyl)phenyl]acetate
CID 178002830
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
N-[5-(aminomethyl)-2-methylphenyl]-2-methoxy-2-methylbutanamide
CID 114105016
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate
CID 175187817
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen?
The IUPAC name of ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen (CID 143346324) is ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen.
What is the SMILES notation for ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen?
The canonical SMILES for ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen is CC.CCC(C)(C)OC(=O)c1ccc(CN)cc1C.[H][H].
What is the InChIKey of ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen?
The InChIKey is ZAAMZQQZEKBHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C2H6.H2/c1-5-14(3,4)17-13(16)12-7-6-11(9-15)8-10(12)2;1-2;/h6-8H,5,9,15H2,1-4H3;1-2H3;1H.
What are the key properties of ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen?
ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen has a molecular weight of 267.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen is sourced from PubChem (CID 143346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).