1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol

C21H31N3O2 — CID 57124165

IUPAC1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
SMILESCC(C)(C)N(Cc1ccccc1)CC(O)COc1cccc(N)c1CN
InChIInChI=1S/C21H31N3O2/c1-21(2,3)24(13-16-8-5-4-6-9-16)14-17(25)15-26-20-11-7-10-19(23)18(20)12-22/h4-11,17,25H,12-15,22-23H2,1-3H3
InChIKeyPFQCACBZYQRSQP-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.77
Rot. Bonds8

About 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol

1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol (PubChem CID 57124165) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
PubChem CID57124165
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
SMILESCC(C)(C)N(Cc1ccccc1)CC(O)COc1cccc(N)c1CN
InChIInChI=1S/C21H31N3O2/c1-21(2,3)24(13-16-8-5-4-6-9-16)14-17(25)15-26-20-11-7-10-19(23)18(20)12-22/h4-11,17,25H,12-15,22-23H2,1-3H3
InChIKeyPFQCACBZYQRSQP-UHFFFAOYSA-N
XLogP2.77
TPSA84.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol?
The IUPAC name of 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol (CID 57124165) is 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol.
What is the SMILES notation for 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol?
The canonical SMILES for 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol is CC(C)(C)N(Cc1ccccc1)CC(O)COc1cccc(N)c1CN.
What is the InChIKey of 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol?
The InChIKey is PFQCACBZYQRSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-21(2,3)24(13-16-8-5-4-6-9-16)14-17(25)15-26-20-11-7-10-19(23)18(20)12-22/h4-11,17,25H,12-15,22-23H2,1-3H3.
What are the key properties of 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol?
1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol has a molecular weight of 357.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol is sourced from PubChem (CID 57124165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).