3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol

C13H28N2O — CID 103071277

IUPAC3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol
SMILESC=C(CNC(C)(C)C)CN(CC)CCCO
InChIInChI=1S/C13H28N2O/c1-6-15(8-7-9-16)11-12(2)10-14-13(3,4)5/h14,16H,2,6-11H2,1,3-5H3
InChIKeyZEULSONSMWPUJW-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.63
Rot. Bonds8

About 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol

3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol (PubChem CID 103071277) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol
PubChem CID103071277
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol
SMILESC=C(CNC(C)(C)C)CN(CC)CCCO
InChIInChI=1S/C13H28N2O/c1-6-15(8-7-9-16)11-12(2)10-14-13(3,4)5/h14,16H,2,6-11H2,1,3-5H3
InChIKeyZEULSONSMWPUJW-UHFFFAOYSA-N
XLogP1.63
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-[2-[(tert-butylamino)methyl]prop-2-enyl]amino]ethanol
CID 103069826
2-[2-[(tert-butylamino)methyl]prop-2-enyl-propan-2-ylamino]ethanol
CID 103069967
bis(3-(diethylamino)propan-1-ol);zirconium
CID 158788459
N-tert-butyl-N'-butyl-N'-cyclopropyl-2-methylidenepropane-1,3-diamine
CID 103069808
N-tert-butyl-N'-methyl-N'-(2-methylbutyl)-2-methylidenepropane-1,3-diamine
CID 103069309
4-[2-[(tert-butylamino)methyl]prop-2-enyl-methylamino]butan-2-ol
CID 103071291
5-[ethyl(3-hydroxypropyl)amino]-2,2-dimethylpentanenitrile
CID 115672467
N,N-dibutyl-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069188
2-[2-hydroxyethyl-[2-(propylaminomethyl)prop-2-enyl]amino]ethanol
CID 103069561
N-(2-bromoprop-2-enyl)-N',N'-diethylpropane-1,3-diamine
CID 60872428
N-tert-butyl-N'-methyl-2-methylidene-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 103071191
N-tert-butyl-2-[3-(diethylamino)propylamino]acetamide
CID 28581448

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol (CID 103071277) is 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol is C=C(CNC(C)(C)C)CN(CC)CCCO.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol?
The InChIKey is ZEULSONSMWPUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-6-15(8-7-9-16)11-12(2)10-14-13(3,4)5/h14,16H,2,6-11H2,1,3-5H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol?
3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol has a molecular weight of 228.38 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]prop-2-enyl-ethylamino]propan-1-ol is sourced from PubChem (CID 103071277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).