(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine

C21H46N2 — CID 102052521

IUPAC(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H](N)C(C)C
InChIInChI=1S/C21H46N2/c1-5-7-9-11-13-15-17-23(19-21(22)20(3)4)18-16-14-12-10-8-6-2/h20-21H,5-19,22H2,1-4H3/t21-/m1/s1
InChIKeyBPQGPJOGKOEMSJ-OAQYLSRUSA-N
MW326.61 g/mol
LogP5.99
Rot. Bonds17

About (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine

(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine (PubChem CID 102052521) has the molecular formula C21H46N2 and a molecular weight of 326.61 g/mol. Its IUPAC name is (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine
PubChem CID102052521
Molecular FormulaC21H46N2
Molecular Weight326.61 g/mol
Exact Mass326.37
IUPAC Name(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H](N)C(C)C
InChIInChI=1S/C21H46N2/c1-5-7-9-11-13-15-17-23(19-21(22)20(3)4)18-16-14-12-10-8-6-2/h20-21H,5-19,22H2,1-4H3/t21-/m1/s1
InChIKeyBPQGPJOGKOEMSJ-OAQYLSRUSA-N
XLogP5.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine?
The IUPAC name of (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine (CID 102052521) is (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine.
What is the SMILES notation for (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine?
The canonical SMILES for (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine is CCCCCCCCN(CCCCCCCC)C[C@@H](N)C(C)C.
What is the InChIKey of (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine?
The InChIKey is BPQGPJOGKOEMSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H46N2/c1-5-7-9-11-13-15-17-23(19-21(22)20(3)4)18-16-14-12-10-8-6-2/h20-21H,5-19,22H2,1-4H3/t21-/m1/s1.
What are the key properties of (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine?
(2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine has a molecular weight of 326.61 g/mol, XLogP of 5.99, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-N,1-N-dioctylbutane-1,2-diamine is sourced from PubChem (CID 102052521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).