(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol

C8H21N3O2 — CID 163597545

IUPAC(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol
SMILESCN[C@H](O)C[C@@H](N)CCC(N)CO
InChIInChI=1S/C8H21N3O2/c1-11-8(13)4-6(9)2-3-7(10)5-12/h6-8,11-13H,2-5,9-10H2,1H3/t6-,7?,8+/m0/s1
InChIKeyGUTUGXOCAXRYAK-YPVSKDHRSA-N
MW191.27 g/mol
LogP-1.66
Rot. Bonds7

About (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol

(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol (PubChem CID 163597545) has the molecular formula C8H21N3O2 and a molecular weight of 191.27 g/mol. Its IUPAC name is (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol.

Molecular Properties

Compound Name(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol
PubChem CID163597545
Molecular FormulaC8H21N3O2
Molecular Weight191.27 g/mol
Exact Mass191.16
IUPAC Name(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol
SMILESCN[C@H](O)C[C@@H](N)CCC(N)CO
InChIInChI=1S/C8H21N3O2/c1-11-8(13)4-6(9)2-3-7(10)5-12/h6-8,11-13H,2-5,9-10H2,1H3/t6-,7?,8+/m0/s1
InChIKeyGUTUGXOCAXRYAK-YPVSKDHRSA-N
XLogP-1.66
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-tris(methylamino)pentane-1,5-diol
CID 174713923
2-aminoheptane-1,5-diol
CID 130023350
3-amino-1-(methylamino)propan-1-ol
CID 54301094
(2S)-2-aminobutane-1,4-diol;hydrochloride
CID 91654406
(2S)-2-amino-5-methoxyhexan-1-ol
CID 58308158
2-amino-6,6,6-trifluorohexane-1,5-diol;hydrochloride
CID 90120224
(2S)-2-aminoundecan-1-ol
CID 98129192
2,7-diaminononan-1-ol
CID 141295191
2-aminononadecan-1-ol
CID 87201322
(2S)-2-amino-4-fluorobutan-1-ol
CID 96551535
(2S)-2,6-diaminohexan-1-ol;propane-1,2-diol
CID 172771084
2-amino-5,7,7-trimethyloctan-1-ol
CID 170891955

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol?
The IUPAC name of (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol (CID 163597545) is (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol.
What is the SMILES notation for (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol?
The canonical SMILES for (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol is CN[C@H](O)C[C@@H](N)CCC(N)CO.
What is the InChIKey of (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol?
The InChIKey is GUTUGXOCAXRYAK-YPVSKDHRSA-N. The full InChI is InChI=1S/C8H21N3O2/c1-11-8(13)4-6(9)2-3-7(10)5-12/h6-8,11-13H,2-5,9-10H2,1H3/t6-,7?,8+/m0/s1.
What are the key properties of (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol?
(1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol has a molecular weight of 191.27 g/mol, XLogP of -1.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3,6-diamino-1-(methylamino)heptane-1,7-diol is sourced from PubChem (CID 163597545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).