1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine

C8H21N3 — CID 18981715

IUPAC1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCCCN
InChIInChI=1S/C8H21N3/c1-8(2,10)4-7-11-6-3-5-9/h11H,3-7,9-10H2,1-2H3
InChIKeyAPUJODRRVMCKPO-UHFFFAOYSA-N
MW159.28 g/mol
LogP0.05
Rot. Bonds6

About 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine

1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine (PubChem CID 18981715) has the molecular formula C8H21N3 and a molecular weight of 159.28 g/mol. Its IUPAC name is 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine
PubChem CID18981715
Molecular FormulaC8H21N3
Molecular Weight159.28 g/mol
Exact Mass159.17
IUPAC Name1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCCCN
InChIInChI=1S/C8H21N3/c1-8(2,10)4-7-11-6-3-5-9/h11H,3-7,9-10H2,1-2H3
InChIKeyAPUJODRRVMCKPO-UHFFFAOYSA-N
XLogP0.05
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.28
LogP ≤ 50.05
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 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine (CID 18981715) is 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine is CC(C)(N)CCNCCCN.
What is the InChIKey of 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine?
The InChIKey is APUJODRRVMCKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3/c1-8(2,10)4-7-11-6-3-5-9/h11H,3-7,9-10H2,1-2H3.
What are the key properties of 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine?
1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine has a molecular weight of 159.28 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminopropyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 18981715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).