1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine

C8H22N4 — CID 3593472

IUPAC1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine
SMILESCC(CCNCCN)NCCN
InChIInChI=1S/C8H22N4/c1-8(12-7-4-10)2-5-11-6-3-9/h8,11-12H,2-7,9-10H2,1H3
InChIKeyBZIMUUAWBWXXCJ-UHFFFAOYSA-N
MW174.29 g/mol
LogP-1.14
Rot. Bonds8

About 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine

1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine (PubChem CID 3593472) has the molecular formula C8H22N4 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine
PubChem CID3593472
Molecular FormulaC8H22N4
Molecular Weight174.29 g/mol
Exact Mass174.18
IUPAC Name1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine
SMILESCC(CCNCCN)NCCN
InChIInChI=1S/C8H22N4/c1-8(12-7-4-10)2-5-11-6-3-9/h8,11-12H,2-7,9-10H2,1H3
InChIKeyBZIMUUAWBWXXCJ-UHFFFAOYSA-N
XLogP-1.14
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine (CID 3593472) is 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine is CC(CCNCCN)NCCN.
What is the InChIKey of 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine?
The InChIKey is BZIMUUAWBWXXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4/c1-8(12-7-4-10)2-5-11-6-3-9/h8,11-12H,2-7,9-10H2,1H3.
What are the key properties of 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine?
1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine has a molecular weight of 174.29 g/mol, XLogP of -1.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-aminoethyl)butane-1,3-diamine is sourced from PubChem (CID 3593472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).