1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol

C13H23N3O — CID 172782113

IUPAC1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)c1ccc(N)c(CN)c1
InChIInChI=1S/C13H23N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,7-8,14-15H2,1-3H3
InChIKeyOJYZLQOTZNFHNN-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.15
Rot. Bonds4

About 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol

1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol (PubChem CID 172782113) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
PubChem CID172782113
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(O)c1ccc(N)c(CN)c1
InChIInChI=1S/C13H23N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,7-8,14-15H2,1-3H3
InChIKeyOJYZLQOTZNFHNN-UHFFFAOYSA-N
XLogP1.15
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol?
The IUPAC name of 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol (CID 172782113) is 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol.
What is the SMILES notation for 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol?
The canonical SMILES for 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol is CC(C)(C)NCC(O)c1ccc(N)c(CN)c1.
What is the InChIKey of 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol?
The InChIKey is OJYZLQOTZNFHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,3)16-8-12(17)9-4-5-11(15)10(6-9)7-14/h4-6,12,16-17H,7-8,14-15H2,1-3H3.
What are the key properties of 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol?
1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol has a molecular weight of 237.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol is sourced from PubChem (CID 172782113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).