1,4-diamino-2-methylpentane-1,3-diol

C6H16N2O2 — CID 57091383

IUPAC1,4-diamino-2-methylpentane-1,3-diol
SMILESCC(N)C(O)C(C)C(N)O
InChIInChI=1S/C6H16N2O2/c1-3(6(8)10)5(9)4(2)7/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXCUMFAYZYNOXDR-UHFFFAOYSA-N
MW148.21 g/mol
LogP-1.39
Rot. Bonds3

About 1,4-diamino-2-methylpentane-1,3-diol

1,4-diamino-2-methylpentane-1,3-diol (PubChem CID 57091383) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1,4-diamino-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name1,4-diamino-2-methylpentane-1,3-diol
PubChem CID57091383
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Name1,4-diamino-2-methylpentane-1,3-diol
SMILESCC(N)C(O)C(C)C(N)O
InChIInChI=1S/C6H16N2O2/c1-3(6(8)10)5(9)4(2)7/h3-6,9-10H,7-8H2,1-2H3
InChIKeyXCUMFAYZYNOXDR-UHFFFAOYSA-N
XLogP-1.39
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-diaminopentan-3-ol
CID 88907217
3-aminobutane-1,1,2-triol
CID 87504265
(2S)-3-aminobutan-2-ol
CID 90804830
(2R)-3-aminobutan-2-ol
CID 141331265
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
(2R,3R)-3-aminobutan-2-ol;hydron
CID 173377832
2,4,6,8-tetraaminononane-1,3,5,7-tetrol
CID 122503748
1-amino-2,3,4-trimethylpentane-1,5-diol
CID 142052298
1-aminoethanol;dihydrate
CID 174522772
(3R)-butane-2,3-diamine
CID 172719520
4-amino-1-methoxy-2-methylpentan-3-ol
CID 116502128
hydroxylamine;propan-2-ol
CID 22024851

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2-methylpentane-1,3-diol?
The IUPAC name of 1,4-diamino-2-methylpentane-1,3-diol (CID 57091383) is 1,4-diamino-2-methylpentane-1,3-diol.
What is the SMILES notation for 1,4-diamino-2-methylpentane-1,3-diol?
The canonical SMILES for 1,4-diamino-2-methylpentane-1,3-diol is CC(N)C(O)C(C)C(N)O.
What is the InChIKey of 1,4-diamino-2-methylpentane-1,3-diol?
The InChIKey is XCUMFAYZYNOXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2/c1-3(6(8)10)5(9)4(2)7/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1,4-diamino-2-methylpentane-1,3-diol?
1,4-diamino-2-methylpentane-1,3-diol has a molecular weight of 148.21 g/mol, XLogP of -1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2-methylpentane-1,3-diol is sourced from PubChem (CID 57091383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).