1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol

C16H28N2O4 — CID 23349125

IUPAC1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
SMILESCCCOCCOc1ccc(OCC(O)CNCCN)cc1
InChIInChI=1S/C16H28N2O4/c1-2-9-20-10-11-21-15-3-5-16(6-4-15)22-13-14(19)12-18-8-7-17/h3-6,14,18-19H,2,7-13,17H2,1H3
InChIKeyYOWTXNKCIVWQAO-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.78
Rot. Bonds13

About 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol

1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol (PubChem CID 23349125) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
PubChem CID23349125
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
SMILESCCCOCCOc1ccc(OCC(O)CNCCN)cc1
InChIInChI=1S/C16H28N2O4/c1-2-9-20-10-11-21-15-3-5-16(6-4-15)22-13-14(19)12-18-8-7-17/h3-6,14,18-19H,2,7-13,17H2,1H3
InChIKeyYOWTXNKCIVWQAO-UHFFFAOYSA-N
XLogP0.78
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]-3-propoxypropan-2-ol
CID 132934310
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
1-(2-aminoethylamino)-3-(2-ethoxyethoxy)propan-2-ol
CID 62141108
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647813
1-(4-fluorophenoxy)-3-[3-(2-methoxyethoxy)propylamino]propan-2-ol
CID 103603634
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol (CID 23349125) is 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol is CCCOCCOc1ccc(OCC(O)CNCCN)cc1.
What is the InChIKey of 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol?
The InChIKey is YOWTXNKCIVWQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-2-9-20-10-11-21-15-3-5-16(6-4-15)22-13-14(19)12-18-8-7-17/h3-6,14,18-19H,2,7-13,17H2,1H3.
What are the key properties of 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol?
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol has a molecular weight of 312.41 g/mol, XLogP of 0.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 23349125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).