(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol

C12H28N2O — CID 87167758

IUPAC(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol
SMILESCC[C@@](C)(CO)CNCC[C@@H](C)[C@@H](C)N
InChIInChI=1S/C12H28N2O/c1-5-12(4,9-15)8-14-7-6-10(2)11(3)13/h10-11,14-15H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
InChIKeyQLMHFBWXOIPWHX-IJLUTSLNSA-N
MW216.37 g/mol
LogP1.36
Rot. Bonds8

About (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol

(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol (PubChem CID 87167758) has the molecular formula C12H28N2O and a molecular weight of 216.37 g/mol. Its IUPAC name is (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol
PubChem CID87167758
Molecular FormulaC12H28N2O
Molecular Weight216.37 g/mol
Exact Mass216.22
IUPAC Name(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol
SMILESCC[C@@](C)(CO)CNCC[C@@H](C)[C@@H](C)N
InChIInChI=1S/C12H28N2O/c1-5-12(4,9-15)8-14-7-6-10(2)11(3)13/h10-11,14-15H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
InChIKeyQLMHFBWXOIPWHX-IJLUTSLNSA-N
XLogP1.36
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol with MolForge

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Related Compounds

2-methyl-2-[(5-methylhexylamino)methyl]butan-1-ol
CID 115324505
2-[(2-aminoethylamino)methyl]-2-methylbutan-1-ol
CID 81418901
2-methyl-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]butan-1-ol
CID 81419151
2-methyl-2-[(3-propan-2-yloxypropylamino)methyl]butan-1-ol
CID 81412865
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]propanenitrile
CID 81413090
1-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,4-dimethylpentan-2-ol
CID 81418868
2-[[2-[ethyl(methyl)amino]ethylamino]methyl]-2-methylbutan-1-ol
CID 81419046
2-methyl-2-[(5-methylhexylamino)methyl]propane-1,3-diol
CID 115325569
1-N-(2,2-dimethylbutyl)butane-1,3-diamine
CID 103462116
2-[(3,3-dimethylbutan-2-ylamino)methyl]-2-methylbutan-1-ol
CID 115895182
2-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-methylbutan-1-ol
CID 81418619
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-N-propylpropanamide
CID 81418525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol (CID 87167758) is (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol is CC[C@@](C)(CO)CNCC[C@@H](C)[C@@H](C)N.
What is the InChIKey of (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol?
The InChIKey is QLMHFBWXOIPWHX-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H28N2O/c1-5-12(4,9-15)8-14-7-6-10(2)11(3)13/h10-11,14-15H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol?
(2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol has a molecular weight of 216.37 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(3R,4R)-4-amino-3-methylpentyl]amino]methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 87167758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).