tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol

C20H43N3O3 — CID 153328822

IUPACtert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol
SMILESCNCC1CCCCN1C(=O)OC(C)(C)C.CNCCCCCCCO
InChIInChI=1S/C12H24N2O2.C8H19NO/c1-12(2,3)16-11(15)14-8-6-5-7-10(14)9-13-4;1-9-7-5-3-2-4-6-8-10/h10,13H,5-9H2,1-4H3;9-10H,2-8H2,1H3
InChIKeyHQACZFGLDFHLNK-UHFFFAOYSA-N
MW373.58 g/mol
LogP3.14
Rot. Bonds9

About tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol

tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol (PubChem CID 153328822) has the molecular formula C20H43N3O3 and a molecular weight of 373.58 g/mol. Its IUPAC name is tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol.

Molecular Properties

Compound Nametert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol
PubChem CID153328822
Molecular FormulaC20H43N3O3
Molecular Weight373.58 g/mol
Exact Mass373.33
IUPAC Nametert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol
SMILESCNCC1CCCCN1C(=O)OC(C)(C)C.CNCCCCCCCO
InChIInChI=1S/C12H24N2O2.C8H19NO/c1-12(2,3)16-11(15)14-8-6-5-7-10(14)9-13-4;1-9-7-5-3-2-4-6-8-10/h10,13H,5-9H2,1-4H3;9-10H,2-8H2,1H3
InChIKeyHQACZFGLDFHLNK-UHFFFAOYSA-N
XLogP3.14
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-1-(diethylamino)-3-hydroxyheptadecan-2-yl]carbamate
CID 162655526
tert-butyl N-[(2S,3S)-1-[di(propan-2-yl)amino]-3-hydroxyheptadecan-2-yl]carbamate
CID 162655826
tert-butyl N-[(2S,3S)-1-(dibutylamino)-3-hydroxyheptadecan-2-yl]carbamate
CID 162669861
tert-butyl (2R)-4-amino-2-heptyl-5-hydroxypiperidine-1-carboxylate
CID 134835812
hexadecyl N-[2-(4-hydroxypiperidin-1-yl)ethyl]carbamate
CID 18968656
tert-butyl (2S)-2-(3-hydroxypropyl)piperazine-1-carboxylate
CID 53916763
Tert-butyl 5-(hydroxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 54512038
tert-butyl 4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 57855304
tert-butyl (2R,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate
CID 58376509
Tert-butyl 3-[(3-hydroxypropyl)amino]-1-piperidinecarboxylate
CID 61637468
(2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67332783
tert-butyl N-[2-[(4-hydroxycyclohexyl)amino]ethyl]-N-methylcarbamate
CID 68231758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol?
The IUPAC name of tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol (CID 153328822) is tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol.
What is the SMILES notation for tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol?
The canonical SMILES for tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol is CNCC1CCCCN1C(=O)OC(C)(C)C.CNCCCCCCCO.
What is the InChIKey of tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol?
The InChIKey is HQACZFGLDFHLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.C8H19NO/c1-12(2,3)16-11(15)14-8-6-5-7-10(14)9-13-4;1-9-7-5-3-2-4-6-8-10/h10,13H,5-9H2,1-4H3;9-10H,2-8H2,1H3.
What are the key properties of tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol?
tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol has a molecular weight of 373.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylaminomethyl)piperidine-1-carboxylate;7-(methylamino)heptan-1-ol is sourced from PubChem (CID 153328822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).