tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide

C14H31IN4O2 — CID 110027000

IUPACtert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
SMILESCN(C)C(=NCCCCNC(=O)OC(C)(C)C)N(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-14(2,3)20-13(19)16-11-9-8-10-15-12(17(4)5)18(6)7;/h8-11H2,1-7H3,(H,16,19);1H
InChIKeyJIBHEHKMVNOKAW-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.39
Rot. Bonds5

About tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide

tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide (PubChem CID 110027000) has the molecular formula C14H31IN4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
PubChem CID110027000
Molecular FormulaC14H31IN4O2
Molecular Weight414.33 g/mol
Exact Mass414.15
IUPAC Nametert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
SMILESCN(C)C(=NCCCCNC(=O)OC(C)(C)C)N(C)C.I
InChIInChI=1S/C14H30N4O2.HI/c1-14(2,3)20-13(19)16-11-9-8-10-15-12(17(4)5)18(6)7;/h8-11H2,1-7H3,(H,16,19);1H
InChIKeyJIBHEHKMVNOKAW-UHFFFAOYSA-N
XLogP2.39
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
CID 101236265
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide (CID 110027000) is tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide is CN(C)C(=NCCCCNC(=O)OC(C)(C)C)N(C)C.I.
What is the InChIKey of tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide?
The InChIKey is JIBHEHKMVNOKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2.HI/c1-14(2,3)20-13(19)16-11-9-8-10-15-12(17(4)5)18(6)7;/h8-11H2,1-7H3,(H,16,19);1H.
What are the key properties of tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide?
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide has a molecular weight of 414.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide is sourced from PubChem (CID 110027000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).