2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane

C12H25N3 — CID 143443419

IUPAC2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane
SMILESCC.CCCCN(N)C1=C(N)CCC=C1
InChIInChI=1S/C10H19N3.C2H6/c1-2-3-8-13(12)10-7-5-4-6-9(10)11;1-2/h5,7H,2-4,6,8,11-12H2,1H3;1-2H3
InChIKeyRMRNRWBAYUSVBA-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.51
Rot. Bonds4

About 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane

2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane (PubChem CID 143443419) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane.

Molecular Properties

Compound Name2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane
PubChem CID143443419
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane
SMILESCC.CCCCN(N)C1=C(N)CCC=C1
InChIInChI=1S/C10H19N3.C2H6/c1-2-3-8-13(12)10-7-5-4-6-9(10)11;1-2/h5,7H,2-4,6,8,11-12H2,1H3;1-2H3
InChIKeyRMRNRWBAYUSVBA-UHFFFAOYSA-N
XLogP2.51
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane?
The IUPAC name of 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane (CID 143443419) is 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane.
What is the SMILES notation for 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane?
The canonical SMILES for 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane is CC.CCCCN(N)C1=C(N)CCC=C1.
What is the InChIKey of 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane?
The InChIKey is RMRNRWBAYUSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3.C2H6/c1-2-3-8-13(12)10-7-5-4-6-9(10)11;1-2/h5,7H,2-4,6,8,11-12H2,1H3;1-2H3.
What are the key properties of 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane?
2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane has a molecular weight of 211.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(butyl)amino]cyclohexa-1,3-dien-1-amine;ethane is sourced from PubChem (CID 143443419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).