4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine

C14H31N3 — CID 178103515

IUPAC4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine
SMILESC=C(C)NCCCC(N)(CCCC)CCCN
InChIInChI=1S/C14H31N3/c1-4-5-8-14(16,9-6-11-15)10-7-12-17-13(2)3/h17H,2,4-12,15-16H2,1,3H3
InChIKeyIYJDLNRHFMFOBH-UHFFFAOYSA-N
MW241.42 g/mol
LogP2.52
Rot. Bonds11

About 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine

4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine (PubChem CID 178103515) has the molecular formula C14H31N3 and a molecular weight of 241.42 g/mol. Its IUPAC name is 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine.

Molecular Properties

Compound Name4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine
PubChem CID178103515
Molecular FormulaC14H31N3
Molecular Weight241.42 g/mol
Exact Mass241.25
IUPAC Name4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine
SMILESC=C(C)NCCCC(N)(CCCC)CCCN
InChIInChI=1S/C14H31N3/c1-4-5-8-14(16,9-6-11-15)10-7-12-17-13(2)3/h17H,2,4-12,15-16H2,1,3H3
InChIKeyIYJDLNRHFMFOBH-UHFFFAOYSA-N
XLogP2.52
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine?
The IUPAC name of 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine (CID 178103515) is 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine.
What is the SMILES notation for 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine?
The canonical SMILES for 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine is C=C(C)NCCCC(N)(CCCC)CCCN.
What is the InChIKey of 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine?
The InChIKey is IYJDLNRHFMFOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3/c1-4-5-8-14(16,9-6-11-15)10-7-12-17-13(2)3/h17H,2,4-12,15-16H2,1,3H3.
What are the key properties of 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine?
4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine has a molecular weight of 241.42 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-N-prop-1-en-2-ylheptane-1,4,7-triamine is sourced from PubChem (CID 178103515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).