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

C22H27NO2 — CID 58136299

IUPACtert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2cccc(NCc3ccccc3)c2)CC1
InChIInChI=1S/C22H27NO2/c1-21(2,3)25-20(24)22(12-13-22)15-18-10-7-11-19(14-18)23-16-17-8-5-4-6-9-17/h4-11,14,23H,12-13,15-16H2,1-3H3
InChIKeyYXWCFHCSYNDHLC-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.96
Rot. Bonds6

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

tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 58136299) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID58136299
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nametert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cc2cccc(NCc3ccccc3)c2)CC1
InChIInChI=1S/C22H27NO2/c1-21(2,3)25-20(24)22(12-13-22)15-18-10-7-11-19(14-18)23-16-17-8-5-4-6-9-17/h4-11,14,23H,12-13,15-16H2,1-3H3
InChIKeyYXWCFHCSYNDHLC-UHFFFAOYSA-N
XLogP4.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 123289663
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
methyl 1-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-6-phenylmethoxyhexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
CID 171079797
tert-butyl 4-(benzylamino)benzoate
CID 67130530
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 58136539
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate (CID 58136299) is tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(Cc2cccc(NCc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is YXWCFHCSYNDHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21(2,3)25-20(24)22(12-13-22)15-18-10-7-11-19(14-18)23-16-17-8-5-4-6-9-17/h4-11,14,23H,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate?
tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58136299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).