1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine

C12H27N3 — CID 130439955

IUPAC1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine
SMILESC=C(C(C)C)C(N)CCCNC(C)(C)N
InChIInChI=1S/C12H27N3/c1-9(2)10(3)11(13)7-6-8-15-12(4,5)14/h9,11,15H,3,6-8,13-14H2,1-2,4-5H3
InChIKeyLWVREJJGFVVQDH-UHFFFAOYSA-N
MW213.37 g/mol
LogP1.59
Rot. Bonds7

About 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine

1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine (PubChem CID 130439955) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine
PubChem CID130439955
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine
SMILESC=C(C(C)C)C(N)CCCNC(C)(C)N
InChIInChI=1S/C12H27N3/c1-9(2)10(3)11(13)7-6-8-15-12(4,5)14/h9,11,15H,3,6-8,13-14H2,1-2,4-5H3
InChIKeyLWVREJJGFVVQDH-UHFFFAOYSA-N
XLogP1.59
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine?
The IUPAC name of 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine (CID 130439955) is 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine.
What is the SMILES notation for 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine?
The canonical SMILES for 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine is C=C(C(C)C)C(N)CCCNC(C)(C)N.
What is the InChIKey of 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine?
The InChIKey is LWVREJJGFVVQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-9(2)10(3)11(13)7-6-8-15-12(4,5)14/h9,11,15H,3,6-8,13-14H2,1-2,4-5H3.
What are the key properties of 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine?
1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine has a molecular weight of 213.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminopropan-2-yl)-6-methyl-5-methylideneheptane-1,4-diamine is sourced from PubChem (CID 130439955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).