3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride

C11H14ClN5O — CID 170905342

IUPAC3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C11H13N5O.ClH/c12-6-1-7-17-10-4-2-9(3-5-10)11-15-13-8-14-16-11;/h2-5,8H,1,6-7,12H2;1H
InChIKeyBGHGMYFBDCVUML-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.08
Rot. Bonds5

About 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride

3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride (PubChem CID 170905342) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride
PubChem CID170905342
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC Name3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C11H13N5O.ClH/c12-6-1-7-17-10-4-2-9(3-5-10)11-15-13-8-14-16-11;/h2-5,8H,1,6-7,12H2;1H
InChIKeyBGHGMYFBDCVUML-UHFFFAOYSA-N
XLogP1.08
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
3-(4-ethoxyphenyl)-1,2,4,5-tetrazine
CID 172602798
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine;hydrochloride
CID 171705519
4-[3-[4-(3-aminopropoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 155538089
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
[4-(3-aminopropoxy)phenyl]methanol;hydrochloride
CID 118916202
3-[4-(2-fluorophenyl)phenoxy]propan-1-amine
CID 39348686
3-(4-ethynylphenoxy)propan-1-amine
CID 138985437
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine
CID 165154581

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride?
The IUPAC name of 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride (CID 170905342) is 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride is Cl.NCCCOc1ccc(-c2nncnn2)cc1.
What is the InChIKey of 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride?
The InChIKey is BGHGMYFBDCVUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O.ClH/c12-6-1-7-17-10-4-2-9(3-5-10)11-15-13-8-14-16-11;/h2-5,8H,1,6-7,12H2;1H.
What are the key properties of 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride?
3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride has a molecular weight of 267.72 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 170905342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).