(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine

C13H32N4 — CID 22844807

IUPAC(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine
SMILESCC(C)[C@H](N)CNCCCNC[C@@H](N)C(C)C
InChIInChI=1S/C13H32N4/c1-10(2)12(14)8-16-6-5-7-17-9-13(15)11(3)4/h10-13,16-17H,5-9,14-15H2,1-4H3/t12-,13-/m1/s1
InChIKeyWOVBQSJKENUOMO-CHWSQXEVSA-N
MW244.43 g/mol
LogP0.52
Rot. Bonds10

About (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine

(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine (PubChem CID 22844807) has the molecular formula C13H32N4 and a molecular weight of 244.43 g/mol. Its IUPAC name is (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine
PubChem CID22844807
Molecular FormulaC13H32N4
Molecular Weight244.43 g/mol
Exact Mass244.26
IUPAC Name(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine
SMILESCC(C)[C@H](N)CNCCCNC[C@@H](N)C(C)C
InChIInChI=1S/C13H32N4/c1-10(2)12(14)8-16-6-5-7-17-9-13(15)11(3)4/h10-13,16-17H,5-9,14-15H2,1-4H3/t12-,13-/m1/s1
InChIKeyWOVBQSJKENUOMO-CHWSQXEVSA-N
XLogP0.52
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.43
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine (CID 22844807) is (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine is CC(C)[C@H](N)CNCCCNC[C@@H](N)C(C)C.
What is the InChIKey of (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine?
The InChIKey is WOVBQSJKENUOMO-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H32N4/c1-10(2)12(14)8-16-6-5-7-17-9-13(15)11(3)4/h10-13,16-17H,5-9,14-15H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine?
(2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine has a molecular weight of 244.43 g/mol, XLogP of 0.52, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[3-[[(2S)-2-amino-3-methylbutyl]amino]propyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 22844807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).