tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde

C17H33F3N2O3 — CID 160758432

IUPACtert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCCCCCCNCCCCNC(=O)OC(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C15H32N2O2.C2HF3O/c1-5-6-7-8-11-16-12-9-10-13-17-14(18)19-15(2,3)4;3-2(4,5)1-6/h16H,5-13H2,1-4H3,(H,17,18);1H
InChIKeyRXSUJOVDQDWWAO-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.21
Rot. Bonds10

About tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde

tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 160758432) has the molecular formula C17H33F3N2O3 and a molecular weight of 370.46 g/mol. Its IUPAC name is tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
PubChem CID160758432
Molecular FormulaC17H33F3N2O3
Molecular Weight370.46 g/mol
Exact Mass370.24
IUPAC Nametert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
SMILESCCCCCCNCCCCNC(=O)OC(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C15H32N2O2.C2HF3O/c1-5-6-7-8-11-16-12-9-10-13-17-14(18)19-15(2,3)4;3-2(4,5)1-6/h16H,5-13H2,1-4H3,(H,17,18);1H
InChIKeyRXSUJOVDQDWWAO-UHFFFAOYSA-N
XLogP4.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-pentylcarbamate;bis(pentane)
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tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[2-[2-(pentylamino)ethoxy]ethyl]carbamate
CID 167579388
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 160758432) is tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde is CCCCCCNCCCCNC(=O)OC(C)(C)C.O=CC(F)(F)F.
What is the InChIKey of tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde?
The InChIKey is RXSUJOVDQDWWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2.C2HF3O/c1-5-6-7-8-11-16-12-9-10-13-17-14(18)19-15(2,3)4;3-2(4,5)1-6/h16H,5-13H2,1-4H3,(H,17,18);1H.
What are the key properties of tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde?
tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 370.46 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160758432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).