1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate

C5H17N3O2 — CID 139628665

IUPAC1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate
SMILESCC(CN)(CN)C(N)O.O
InChIInChI=1S/C5H15N3O.H2O/c1-5(2-6,3-7)4(8)9;/h4,9H,2-3,6-8H2,1H3;1H2
InChIKeyICRMRIIKFWHOGK-UHFFFAOYSA-N
MW151.21 g/mol
LogP-2.64
Rot. Bonds3

About 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate

1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate (PubChem CID 139628665) has the molecular formula C5H17N3O2 and a molecular weight of 151.21 g/mol. Its IUPAC name is 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate.

Molecular Properties

Compound Name1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate
PubChem CID139628665
Molecular FormulaC5H17N3O2
Molecular Weight151.21 g/mol
Exact Mass151.13
IUPAC Name1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate
SMILESCC(CN)(CN)C(N)O.O
InChIInChI=1S/C5H15N3O.H2O/c1-5(2-6,3-7)4(8)9;/h4,9H,2-3,6-8H2,1H3;1H2
InChIKeyICRMRIIKFWHOGK-UHFFFAOYSA-N
XLogP-2.64
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 5-2.64
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

1,4-diamino-3,3-dimethylbutan-1-ol
CID 123765615
1,5-diamino-2-ethyl-2-methylpentan-1-ol
CID 87944830
3-(aminomethyl)-5-fluoro-3-methylpentan-2-ol
CID 126977387
1-aminopropane-1,2,2-triol
CID 89487611
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
2-(aminomethyl)-1-cyclopropyl-2-methylbutan-1-ol
CID 79137698
(E)-3-(aminomethyl)-3-methylhept-5-en-2-ol
CID 130514852
3-(aminomethyl)-3-methylnonan-4-ol
CID 79137941
1-amino-3-methylbutane-1,3-diol;hydrochloride
CID 140998163
2,2,4,4-tetramethylpentane-1,3,5-triamine
CID 88802410
3-(aminomethyl)-3-methylundecan-4-ol
CID 79137732
5-amino-3,4,4-trimethylpentan-2-ol
CID 130514641

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate?
The IUPAC name of 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate (CID 139628665) is 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate.
What is the SMILES notation for 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate?
The canonical SMILES for 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate is CC(CN)(CN)C(N)O.O.
What is the InChIKey of 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate?
The InChIKey is ICRMRIIKFWHOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N3O.H2O/c1-5(2-6,3-7)4(8)9;/h4,9H,2-3,6-8H2,1H3;1H2.
What are the key properties of 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate?
1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate has a molecular weight of 151.21 g/mol, XLogP of -2.64, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate is sourced from PubChem (CID 139628665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).