tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate

C14H25N3O2 — CID 79458920

IUPACtert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCCC#N)C1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)19-13(18)17-12-7-4-6-11(10-12)16-9-5-8-15/h11-12,16H,4-7,9-10H2,1-3H3,(H,17,18)
InChIKeyWREBJKPZNLKVOM-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate

tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate (PubChem CID 79458920) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
PubChem CID79458920
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nametert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NCCC#N)C1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)19-13(18)17-12-7-4-6-11(10-12)16-9-5-8-15/h11-12,16H,4-7,9-10H2,1-3H3,(H,17,18)
InChIKeyWREBJKPZNLKVOM-UHFFFAOYSA-N
XLogP2.33
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate
CID 79462183
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
tert-butyl N-[3-[2-(2,2,2-trifluoroethoxy)ethylamino]cyclohexyl]carbamate
CID 103720230
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021
tert-butyl N-[3-[2-[2-methoxyethyl(methyl)amino]ethylamino]cyclohexyl]carbamate
CID 103720208
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
CID 70036969
tert-butyl N-[3-[(5-amino-5-oxopentyl)amino]cyclopentyl]carbamate
CID 106233893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate (CID 79458920) is tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(NCCC#N)C1.
What is the InChIKey of tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate?
The InChIKey is WREBJKPZNLKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2,3)19-13(18)17-12-7-4-6-11(10-12)16-9-5-8-15/h11-12,16H,4-7,9-10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate?
tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate has a molecular weight of 267.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate is sourced from PubChem (CID 79458920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).