tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane

C19H31BrN2O2 — CID 143006069

IUPACtert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(NCc2cccc(Br)c2)CC1
InChIInChI=1S/C17H25BrN2O2.C2H6/c1-17(2,3)22-16(21)20-9-7-15(8-10-20)19-12-13-5-4-6-14(18)11-13;1-2/h4-6,11,15,19H,7-10,12H2,1-3H3;1-2H3
InChIKeyCRVCUZLSCDQFTF-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane

tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane (PubChem CID 143006069) has the molecular formula C19H31BrN2O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
PubChem CID143006069
Molecular FormulaC19H31BrN2O2
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Nametert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(NCc2cccc(Br)c2)CC1
InChIInChI=1S/C17H25BrN2O2.C2H6/c1-17(2,3)22-16(21)20-9-7-15(8-10-20)19-12-13-5-4-6-14(18)11-13;1-2/h4-6,11,15,19H,7-10,12H2,1-3H3;1-2H3
InChIKeyCRVCUZLSCDQFTF-UHFFFAOYSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735
(3R,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440731
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl N-[3-[(3-bromophenyl)methylamino]cyclobutyl]carbamate
CID 80560677
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane (CID 143006069) is tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(NCc2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane?
The InChIKey is CRVCUZLSCDQFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.C2H6/c1-17(2,3)22-16(21)20-9-7-15(8-10-20)19-12-13-5-4-6-14(18)11-13;1-2/h4-6,11,15,19H,7-10,12H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane?
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane has a molecular weight of 399.37 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143006069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).