tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide

C15H33IN4O2 — CID 111044691

IUPACtert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-5-6-7-8-10-17-13(16)18-11-9-12-19-14(20)21-15(2,3)4;/h5-12H2,1-4H3,(H,19,20)(H3,16,17,18);1H
InChIKeyWLDKLRDCVAVDIX-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111044691) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111044691
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Nametert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCCCCCN/C(N)=N/CCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-5-6-7-8-10-17-13(16)18-11-9-12-19-14(20)21-15(2,3)4;/h5-12H2,1-4H3,(H,19,20)(H3,16,17,18);1H
InChIKeyWLDKLRDCVAVDIX-UHFFFAOYSA-N
XLogP3.00
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl N-nonylcarbamate;ethane
CID 168941348
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-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111044691) is tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCCCCCN/C(N)=N/CCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is WLDKLRDCVAVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-5-6-7-8-10-17-13(16)18-11-9-12-19-14(20)21-15(2,3)4;/h5-12H2,1-4H3,(H,19,20)(H3,16,17,18);1H.
What are the key properties of tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111044691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).