(3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol

C6H18N4O2 — CID 88578743

IUPAC(3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol
SMILESCNC(O)C(NCO)[C@H](N)NC
InChIInChI=1S/C6H18N4O2/c1-8-5(7)4(10-3-11)6(12)9-2/h4-6,8-12H,3,7H2,1-2H3/t4?,5-,6?/m1/s1
InChIKeyJNSQNMTVTGXPMX-INWUZDNDSA-N
MW178.24 g/mol
LogP-3.06
Rot. Bonds6

About (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol

(3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol (PubChem CID 88578743) has the molecular formula C6H18N4O2 and a molecular weight of 178.24 g/mol. Its IUPAC name is (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol
PubChem CID88578743
Molecular FormulaC6H18N4O2
Molecular Weight178.24 g/mol
Exact Mass178.14
IUPAC Name(3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol
SMILESCNC(O)C(NCO)[C@H](N)NC
InChIInChI=1S/C6H18N4O2/c1-8-5(7)4(10-3-11)6(12)9-2/h4-6,8-12H,3,7H2,1-2H3/t4?,5-,6?/m1/s1
InChIKeyJNSQNMTVTGXPMX-INWUZDNDSA-N
XLogP-3.06
TPSA102.57 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500178.24
LogP ≤ 5-3.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-(hydroxymethylamino)ethane-1,2-diol
CID 123718232
1-(methylamino)pentane-1,2-diol
CID 57263326
(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol
CID 163597545
1-aminobutan-1-ol;1-(methylamino)ethanol
CID 157231135
2-(hydroxymethylamino)hexan-3-ol
CID 87770295
4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol
CID 159639696
2-amino-3-(methylamino)butan-1-ol
CID 21416499
(2R)-2-amino-1-(ethylamino)propan-1-ol
CID 142837227
(2S)-3-amino-2-methyl-3-(methylamino)propanal
CID 163566594
3-methyl-1-(methylamino)butane-1,2-diol
CID 20675823
(dichloromethyl(15N)amino)methanol
CID 87733049
1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol
CID 118555473

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol?
The IUPAC name of (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol (CID 88578743) is (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol.
What is the SMILES notation for (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol?
The canonical SMILES for (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol is CNC(O)C(NCO)[C@H](N)NC.
What is the InChIKey of (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol?
The InChIKey is JNSQNMTVTGXPMX-INWUZDNDSA-N. The full InChI is InChI=1S/C6H18N4O2/c1-8-5(7)4(10-3-11)6(12)9-2/h4-6,8-12H,3,7H2,1-2H3/t4?,5-,6?/m1/s1.
What are the key properties of (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol?
(3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol has a molecular weight of 178.24 g/mol, XLogP of -3.06, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-2-(hydroxymethylamino)-1,3-bis(methylamino)propan-1-ol is sourced from PubChem (CID 88578743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).