tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate

C10H22N4O2 — CID 11264742

IUPACtert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN=C(N)N
InChIInChI=1S/C10H22N4O2/c1-10(2,3)16-9(15)14-7-5-4-6-13-8(11)12/h4-7H2,1-3H3,(H,14,15)(H4,11,12,13)
InChIKeyKKQFHBWDXFDTQE-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.56
Rot. Bonds5

About tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate

tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate (PubChem CID 11264742) has the molecular formula C10H22N4O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate
PubChem CID11264742
Molecular FormulaC10H22N4O2
Molecular Weight230.31 g/mol
Exact Mass230.17
IUPAC Nametert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN=C(N)N
InChIInChI=1S/C10H22N4O2/c1-10(2,3)16-9(15)14-7-5-4-6-13-8(11)12/h4-7H2,1-3H3,(H,14,15)(H4,11,12,13)
InChIKeyKKQFHBWDXFDTQE-UHFFFAOYSA-N
XLogP0.56
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate (CID 11264742) is tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate is CC(C)(C)OC(=O)NCCCCN=C(N)N.
What is the InChIKey of tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate?
The InChIKey is KKQFHBWDXFDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O2/c1-10(2,3)16-9(15)14-7-5-4-6-13-8(11)12/h4-7H2,1-3H3,(H,14,15)(H4,11,12,13).
What are the key properties of tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate?
tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate has a molecular weight of 230.31 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(diaminomethylideneamino)butyl]carbamate is sourced from PubChem (CID 11264742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).