3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine

C10H26N4 — CID 118974687

IUPAC3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine
SMILESCCCNCCC(C)NCN(N)CC
InChIInChI=1S/C10H26N4/c1-4-7-12-8-6-10(3)13-9-14(11)5-2/h10,12-13H,4-9,11H2,1-3H3
InChIKeyKGLUDPZIMCBKOB-UHFFFAOYSA-N
MW202.35 g/mol
LogP0.51
Rot. Bonds9

About 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine

3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine (PubChem CID 118974687) has the molecular formula C10H26N4 and a molecular weight of 202.35 g/mol. Its IUPAC name is 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine
PubChem CID118974687
Molecular FormulaC10H26N4
Molecular Weight202.35 g/mol
Exact Mass202.22
IUPAC Name3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine
SMILESCCCNCCC(C)NCN(N)CC
InChIInChI=1S/C10H26N4/c1-4-7-12-8-6-10(3)13-9-14(11)5-2/h10,12-13H,4-9,11H2,1-3H3
InChIKeyKGLUDPZIMCBKOB-UHFFFAOYSA-N
XLogP0.51
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine?
The IUPAC name of 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine (CID 118974687) is 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine?
The canonical SMILES for 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine is CCCNCCC(C)NCN(N)CC.
What is the InChIKey of 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine?
The InChIKey is KGLUDPZIMCBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4/c1-4-7-12-8-6-10(3)13-9-14(11)5-2/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine?
3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine has a molecular weight of 202.35 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[amino(ethyl)amino]methyl]-1-N-propylbutane-1,3-diamine is sourced from PubChem (CID 118974687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).