tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate

C18H29N3O2 — CID 51710070

IUPACtert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNCc2ccc(N)cc2)C1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-4-5-15(13-21)12-20-11-14-6-8-16(19)9-7-14/h6-9,15,20H,4-5,10-13,19H2,1-3H3/t15-/m1/s1
InChIKeyGUAMKRWLEBSKSY-OAHLLOKOSA-N
MW319.45 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 51710070) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID51710070
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNCc2ccc(N)cc2)C1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-4-5-15(13-21)12-20-11-14-6-8-16(19)9-7-14/h6-9,15,20H,4-5,10-13,19H2,1-3H3/t15-/m1/s1
InChIKeyGUAMKRWLEBSKSY-OAHLLOKOSA-N
XLogP3.01
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl (3S)-3-[[[6-(dimethylamino)-3-pyridinyl]methylamino]methyl]piperidine-1-carboxylate
CID 95307367
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005
tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700048
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate (CID 51710070) is tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNCc2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is GUAMKRWLEBSKSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-4-5-15(13-21)12-20-11-14-6-8-16(19)9-7-14/h6-9,15,20H,4-5,10-13,19H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 51710070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).