(2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine

C21H39N3 — CID 24792587

IUPAC(2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine
SMILESCCC[C@@H](CN[C@@H](CNC)C(C)C)NCCCCc1ccccc1
InChIInChI=1S/C21H39N3/c1-5-11-20(16-24-21(17-22-4)18(2)3)23-15-10-9-14-19-12-7-6-8-13-19/h6-8,12-13,18,20-24H,5,9-11,14-17H2,1-4H3/t20-,21-/m0/s1
InChIKeyBTVNLYBXUXRCKH-SFTDATJTSA-N
MW333.56 g/mol
LogP3.60
Rot. Bonds14

About (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine

(2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine (PubChem CID 24792587) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine
PubChem CID24792587
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name(2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine
SMILESCCC[C@@H](CN[C@@H](CNC)C(C)C)NCCCCc1ccccc1
InChIInChI=1S/C21H39N3/c1-5-11-20(16-24-21(17-22-4)18(2)3)23-15-10-9-14-19-12-7-6-8-13-19/h6-8,12-13,18,20-24H,5,9-11,14-17H2,1-4H3/t20-,21-/m0/s1
InChIKeyBTVNLYBXUXRCKH-SFTDATJTSA-N
XLogP3.60
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.60
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 (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine (CID 24792587) is (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine is CCC[C@@H](CN[C@@H](CNC)C(C)C)NCCCCc1ccccc1.
What is the InChIKey of (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine?
The InChIKey is BTVNLYBXUXRCKH-SFTDATJTSA-N. The full InChI is InChI=1S/C21H39N3/c1-5-11-20(16-24-21(17-22-4)18(2)3)23-15-10-9-14-19-12-7-6-8-13-19/h6-8,12-13,18,20-24H,5,9-11,14-17H2,1-4H3/t20-,21-/m0/s1.
What are the key properties of (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine?
(2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine has a molecular weight of 333.56 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2R)-3-methyl-1-(methylamino)butan-2-yl]-2-N-(4-phenylbutyl)pentane-1,2-diamine is sourced from PubChem (CID 24792587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).