1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol

C9H22N2O2 — CID 178085063

IUPAC1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol
SMILESCCC(O)CN(CN)CC(O)CC
InChIInChI=1S/C9H22N2O2/c1-3-8(12)5-11(7-10)6-9(13)4-2/h8-9,12-13H,3-7,10H2,1-2H3
InChIKeyVCVYUNZJXQQKSC-UHFFFAOYSA-N
MW190.29 g/mol
LogP-0.25
Rot. Bonds7

About 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol

1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol (PubChem CID 178085063) has the molecular formula C9H22N2O2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol
PubChem CID178085063
Molecular FormulaC9H22N2O2
Molecular Weight190.29 g/mol
Exact Mass190.17
IUPAC Name1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol
SMILESCCC(O)CN(CN)CC(O)CC
InChIInChI=1S/C9H22N2O2/c1-3-8(12)5-11(7-10)6-9(13)4-2/h8-9,12-13H,3-7,10H2,1-2H3
InChIKeyVCVYUNZJXQQKSC-UHFFFAOYSA-N
XLogP-0.25
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol?
The IUPAC name of 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol (CID 178085063) is 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol.
What is the SMILES notation for 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol?
The canonical SMILES for 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol is CCC(O)CN(CN)CC(O)CC.
What is the InChIKey of 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol?
The InChIKey is VCVYUNZJXQQKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O2/c1-3-8(12)5-11(7-10)6-9(13)4-2/h8-9,12-13H,3-7,10H2,1-2H3.
What are the key properties of 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol?
1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol has a molecular weight of 190.29 g/mol, XLogP of -0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aminomethyl(2-hydroxybutyl)amino]butan-2-ol is sourced from PubChem (CID 178085063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).