tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate

C18H27ClN2O2 — CID 103980818

IUPACtert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-11-4-5-16(10-12-21)20-13-14-6-8-15(19)9-7-14/h6-9,16,20H,4-5,10-13H2,1-3H3
InChIKeyGTLNDAZZVZILBX-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate (PubChem CID 103980818) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
PubChem CID103980818
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-11-4-5-16(10-12-21)20-13-14-6-8-15(19)9-7-14/h6-9,16,20H,4-5,10-13H2,1-3H3
InChIKeyGTLNDAZZVZILBX-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate (CID 103980818) is tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate?
The InChIKey is GTLNDAZZVZILBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-11-4-5-16(10-12-21)20-13-14-6-8-15(19)9-7-14/h6-9,16,20H,4-5,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate has a molecular weight of 338.88 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate is sourced from PubChem (CID 103980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).