1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine

C15H38N6 — CID 141071771

IUPAC1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine
SMILESCCCCNN(CNC)C(NCC)(NCCC)NC(C)C
InChIInChI=1S/C15H38N6/c1-7-10-12-19-21(13-16-6)15(17-9-3,18-11-8-2)20-14(4)5/h14,16-20H,7-13H2,1-6H3
InChIKeyAFUPTTFXVAMHTI-UHFFFAOYSA-N
MW302.51 g/mol
LogP0.99
Rot. Bonds14

About 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine

1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine (PubChem CID 141071771) has the molecular formula C15H38N6 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine.

Molecular Properties

Compound Name1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine
PubChem CID141071771
Molecular FormulaC15H38N6
Molecular Weight302.51 g/mol
Exact Mass302.32
IUPAC Name1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine
SMILESCCCCNN(CNC)C(NCC)(NCCC)NC(C)C
InChIInChI=1S/C15H38N6/c1-7-10-12-19-21(13-16-6)15(17-9-3,18-11-8-2)20-14(4)5/h14,16-20H,7-13H2,1-6H3
InChIKeyAFUPTTFXVAMHTI-UHFFFAOYSA-N
XLogP0.99
TPSA63.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine?
The IUPAC name of 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine (CID 141071771) is 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine.
What is the SMILES notation for 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine?
The canonical SMILES for 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine is CCCCNN(CNC)C(NCC)(NCCC)NC(C)C.
What is the InChIKey of 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine?
The InChIKey is AFUPTTFXVAMHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H38N6/c1-7-10-12-19-21(13-16-6)15(17-9-3,18-11-8-2)20-14(4)5/h14,16-20H,7-13H2,1-6H3.
What are the key properties of 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine?
1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine has a molecular weight of 302.51 g/mol, XLogP of 0.99, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylamino(methylaminomethyl)amino]-N-ethyl-N"-propan-2-yl-N'-propylmethanetriamine is sourced from PubChem (CID 141071771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).