2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol

C8H18N2O — CID 139515539

IUPAC2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol
SMILESC=C(C)C(O)NCCCNC
InChIInChI=1S/C8H18N2O/c1-7(2)8(11)10-6-4-5-9-3/h8-11H,1,4-6H2,2-3H3
InChIKeyMQTREMBQJLQZBL-UHFFFAOYSA-N
MW158.24 g/mol
LogP0.08
Rot. Bonds6

About 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol

2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol (PubChem CID 139515539) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol.

Molecular Properties

Compound Name2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol
PubChem CID139515539
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol
SMILESC=C(C)C(O)NCCCNC
InChIInChI=1S/C8H18N2O/c1-7(2)8(11)10-6-4-5-9-3/h8-11H,1,4-6H2,2-3H3
InChIKeyMQTREMBQJLQZBL-UHFFFAOYSA-N
XLogP0.08
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol?
The IUPAC name of 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol (CID 139515539) is 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol.
What is the SMILES notation for 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol?
The canonical SMILES for 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol is C=C(C)C(O)NCCCNC.
What is the InChIKey of 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol?
The InChIKey is MQTREMBQJLQZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-7(2)8(11)10-6-4-5-9-3/h8-11H,1,4-6H2,2-3H3.
What are the key properties of 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol?
2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol has a molecular weight of 158.24 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(methylamino)propylamino]prop-2-en-1-ol is sourced from PubChem (CID 139515539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).