(2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine

C22H47N3 — CID 24793490

IUPAC(2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine
SMILESCCCC[C@@H](CNC)NC[C@H](NCCCCC1CCCCC1)C(C)C
InChIInChI=1S/C22H47N3/c1-5-6-15-21(17-23-4)25-18-22(19(2)3)24-16-11-10-14-20-12-8-7-9-13-20/h19-25H,5-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyNILVVGVMCDISIM-VXKWHMMOSA-N
MW353.64 g/mol
LogP4.72
Rot. Bonds15

About (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine

(2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine (PubChem CID 24793490) has the molecular formula C22H47N3 and a molecular weight of 353.64 g/mol. Its IUPAC name is (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine
PubChem CID24793490
Molecular FormulaC22H47N3
Molecular Weight353.64 g/mol
Exact Mass353.38
IUPAC Name(2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine
SMILESCCCC[C@@H](CNC)NC[C@H](NCCCCC1CCCCC1)C(C)C
InChIInChI=1S/C22H47N3/c1-5-6-15-21(17-23-4)25-18-22(19(2)3)24-16-11-10-14-20-12-8-7-9-13-20/h19-25H,5-18H2,1-4H3/t21-,22-/m0/s1
InChIKeyNILVVGVMCDISIM-VXKWHMMOSA-N
XLogP4.72
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 54.72
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)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine?
The IUPAC name of (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine (CID 24793490) is (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine is CCCC[C@@H](CNC)NC[C@H](NCCCCC1CCCCC1)C(C)C.
What is the InChIKey of (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine?
The InChIKey is NILVVGVMCDISIM-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H47N3/c1-5-6-15-21(17-23-4)25-18-22(19(2)3)24-16-11-10-14-20-12-8-7-9-13-20/h19-25H,5-18H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine?
(2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine has a molecular weight of 353.64 g/mol, XLogP of 4.72, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[(2R)-2-(4-cyclohexylbutylamino)-3-methylbutyl]-1-N-methylhexane-1,2-diamine is sourced from PubChem (CID 24793490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).