tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane

C24H41N3O2 — CID 142248599

IUPACtert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane
SMILESCC.CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc(N)cc2C1
InChIInChI=1S/C22H35N3O2.C2H6/c1-22(2,3)27-21(26)25-11-9-16(10-12-25)15-24(4)20-8-6-17-5-7-19(23)13-18(17)14-20;1-2/h5,7,13,16,20H,6,8-12,14-15,23H2,1-4H3;1-2H3
InChIKeyKSZWBOKQOLJNRZ-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane (PubChem CID 142248599) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane
PubChem CID142248599
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Nametert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane
SMILESCC.CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc(N)cc2C1
InChIInChI=1S/C22H35N3O2.C2H6/c1-22(2,3)27-21(26)25-11-9-16(10-12-25)15-24(4)20-8-6-17-5-7-19(23)13-18(17)14-20;1-2/h5,7,13,16,20H,6,8-12,14-15,23H2,1-4H3;1-2H3
InChIKeyKSZWBOKQOLJNRZ-UHFFFAOYSA-N
XLogP4.73
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane
CID 142248616
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 4-[(6-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 143452162
tert-butyl 4-[methyl-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 60547812
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
(2S)-2-N,2-N-dimethyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
CID 58289882
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 4-[(5-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane (CID 142248599) is tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane is CC.CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc(N)cc2C1.
What is the InChIKey of tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane?
The InChIKey is KSZWBOKQOLJNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.C2H6/c1-22(2,3)27-21(26)25-11-9-16(10-12-25)15-24(4)20-8-6-17-5-7-19(23)13-18(17)14-20;1-2/h5,7,13,16,20H,6,8-12,14-15,23H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane has a molecular weight of 403.61 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]methyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142248599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).