tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate

C22H27ClN2O2 — CID 134789866

IUPACtert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
SMILESCc1cc(Cl)ccc1-c1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H27ClN2O2/c1-15-11-18(23)9-10-20(15)17-7-5-16(6-8-17)12-24-19-13-25(14-19)21(26)27-22(2,3)4/h5-11,19,24H,12-14H2,1-4H3
InChIKeyKFABDRDXHRXJOH-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate

tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate (PubChem CID 134789866) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
PubChem CID134789866
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
SMILESCc1cc(Cl)ccc1-c1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H27ClN2O2/c1-15-11-18(23)9-10-20(15)17-7-5-16(6-8-17)12-24-19-13-25(14-19)21(26)27-22(2,3)4/h5-11,19,24H,12-14H2,1-4H3
InChIKeyKFABDRDXHRXJOH-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Chloro-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)-3-methylaminoazetidine
CID 52676
tert-butyl N-(2-amino-1-(3-chlorophenyl)ethyl)carbamate
CID 56686932
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-butyl N-[[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172438809
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
tert-butyl N-[(1R,2S)-2-amino-1,2-bis(4-chlorophenyl)ethyl]carbamate
CID 67125977
[(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 58303063
tert-butyl N-[2-[3-[(4-chlorophenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate (CID 134789866) is tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate is Cc1cc(Cl)ccc1-c1ccc(CNC2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate?
The InChIKey is KFABDRDXHRXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-15-11-18(23)9-10-20(15)17-7-5-16(6-8-17)12-24-19-13-25(14-19)21(26)27-22(2,3)4/h5-11,19,24H,12-14H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate?
tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate has a molecular weight of 386.92 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 134789866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).