tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate

C13H28N4O2 — CID 111044672

IUPACtert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
SMILESCCCCN/C(N)=N/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N4O2/c1-5-6-8-15-11(14)16-9-7-10-17-12(18)19-13(2,3)4/h5-10H2,1-4H3,(H,17,18)(H3,14,15,16)
InChIKeyMCDQRZPZKRRSOG-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.61
Rot. Bonds7

About tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate (PubChem CID 111044672) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
PubChem CID111044672
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Nametert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
SMILESCCCCN/C(N)=N/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N4O2/c1-5-6-8-15-11(14)16-9-7-10-17-12(18)19-13(2,3)4/h5-10H2,1-4H3,(H,17,18)(H3,14,15,16)
InChIKeyMCDQRZPZKRRSOG-UHFFFAOYSA-N
XLogP1.61
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.61
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'}

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Related Compounds

tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[(Z)-2-amino-3-[(N'-butylcarbamimidoyl)amino]prop-2-enyl]carbamate
CID 126595824
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
tert-butyl N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111096126
1,2-dibutylguanidine;phosphoric acid
CID 166600390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate (CID 111044672) is tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate is CCCCN/C(N)=N/CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate?
The InChIKey is MCDQRZPZKRRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-5-6-8-15-11(14)16-9-7-10-17-12(18)19-13(2,3)4/h5-10H2,1-4H3,(H,17,18)(H3,14,15,16).
What are the key properties of tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 1.61, 7 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(butylamino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111044672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).