tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate

C16H23NO2 — CID 67562931

IUPACtert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCNc1cccc(CC2CC2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-10-12(14)8-11-6-5-7-13(9-11)17-4/h5-7,9,12,14,17H,8,10H2,1-4H3
InChIKeyYQKJNBVDMLAVIU-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate

tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 67562931) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID67562931
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCNc1cccc(CC2CC2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-10-12(14)8-11-6-5-7-13(9-11)17-4/h5-7,9,12,14,17H,8,10H2,1-4H3
InChIKeyYQKJNBVDMLAVIU-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]cyclopropane-1-carboxylate;methanol
CID 142258750
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565
tert-butyl 2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 67561637
cis-tert-butyl (1S,2R)-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 163289447
tert-butyl 2-(methylamino)cyclopropane-1-carboxylate
CID 156544485
[3-(methylamino)phenyl]methanesulfonamide
CID 71121973
3-(bromomethyl)-N-methylaniline
CID 147410245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate (CID 67562931) is tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate is CNc1cccc(CC2CC2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is YQKJNBVDMLAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-10-12(14)8-11-6-5-7-13(9-11)17-4/h5-7,9,12,14,17H,8,10H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate?
tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(methylamino)phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).