tert-butyl N'-(4-aminobutyl)carbamimidate

C9H21N3O — CID 142246311

IUPACtert-butyl N'-(4-aminobutyl)carbamimidate
SMILESCC(C)(C)O/C(N)=N/CCCCN
InChIInChI=1S/C9H21N3O/c1-9(2,3)13-8(11)12-7-5-4-6-10/h4-7,10H2,1-3H3,(H2,11,12)
InChIKeyQAMXOQXYTSRNMQ-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.86
Rot. Bonds4

About tert-butyl N'-(4-aminobutyl)carbamimidate

tert-butyl N'-(4-aminobutyl)carbamimidate (PubChem CID 142246311) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is tert-butyl N'-(4-aminobutyl)carbamimidate.

Molecular Properties

Compound Nametert-butyl N'-(4-aminobutyl)carbamimidate
PubChem CID142246311
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Nametert-butyl N'-(4-aminobutyl)carbamimidate
SMILESCC(C)(C)O/C(N)=N/CCCCN
InChIInChI=1S/C9H21N3O/c1-9(2,3)13-8(11)12-7-5-4-6-10/h4-7,10H2,1-3H3,(H2,11,12)
InChIKeyQAMXOQXYTSRNMQ-UHFFFAOYSA-N
XLogP0.86
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
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

2-(4-aminobutyl)guanidine
CID 22560045
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 18672802
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977
2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990
2-(4-aminobutyl)-1,1-dibromoguanidine
CID 91493816
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373

Frequently Asked Questions

What is the IUPAC name of tert-butyl N'-(4-aminobutyl)carbamimidate?
The IUPAC name of tert-butyl N'-(4-aminobutyl)carbamimidate (CID 142246311) is tert-butyl N'-(4-aminobutyl)carbamimidate.
What is the SMILES notation for tert-butyl N'-(4-aminobutyl)carbamimidate?
The canonical SMILES for tert-butyl N'-(4-aminobutyl)carbamimidate is CC(C)(C)O/C(N)=N/CCCCN.
What is the InChIKey of tert-butyl N'-(4-aminobutyl)carbamimidate?
The InChIKey is QAMXOQXYTSRNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-9(2,3)13-8(11)12-7-5-4-6-10/h4-7,10H2,1-3H3,(H2,11,12).
What are the key properties of tert-butyl N'-(4-aminobutyl)carbamimidate?
tert-butyl N'-(4-aminobutyl)carbamimidate has a molecular weight of 187.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N'-(4-aminobutyl)carbamimidate is sourced from PubChem (CID 142246311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).