1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol

C12H30N4O — CID 163636419

IUPAC1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol
SMILESCCC(CCNC)NC[C@@H](N)N(C)C(O)CC
InChIInChI=1S/C12H30N4O/c1-5-10(7-8-14-3)15-9-11(13)16(4)12(17)6-2/h10-12,14-15,17H,5-9,13H2,1-4H3/t10?,11-,12?/m0/s1
InChIKeyIALYONQOFRYGSL-CXQJBGSLSA-N
MW246.40 g/mol
LogP-0.09
Rot. Bonds10

About 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol

1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol (PubChem CID 163636419) has the molecular formula C12H30N4O and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol
PubChem CID163636419
Molecular FormulaC12H30N4O
Molecular Weight246.40 g/mol
Exact Mass246.24
IUPAC Name1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol
SMILESCCC(CCNC)NC[C@@H](N)N(C)C(O)CC
InChIInChI=1S/C12H30N4O/c1-5-10(7-8-14-3)15-9-11(13)16(4)12(17)6-2/h10-12,14-15,17H,5-9,13H2,1-4H3/t10?,11-,12?/m0/s1
InChIKeyIALYONQOFRYGSL-CXQJBGSLSA-N
XLogP-0.09
TPSA73.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol?
The IUPAC name of 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol (CID 163636419) is 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol.
What is the SMILES notation for 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol?
The canonical SMILES for 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol is CCC(CCNC)NC[C@@H](N)N(C)C(O)CC.
What is the InChIKey of 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol?
The InChIKey is IALYONQOFRYGSL-CXQJBGSLSA-N. The full InChI is InChI=1S/C12H30N4O/c1-5-10(7-8-14-3)15-9-11(13)16(4)12(17)6-2/h10-12,14-15,17H,5-9,13H2,1-4H3/t10?,11-,12?/m0/s1.
What are the key properties of 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol?
1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol has a molecular weight of 246.40 g/mol, XLogP of -0.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-amino-2-[1-(methylamino)pentan-3-ylamino]ethyl]-methylamino]propan-1-ol is sourced from PubChem (CID 163636419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).