(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol

C19H32N2O4 — CID 54292131

IUPAC(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
SMILESNCCNC[C@H](O)COc1ccc(CCOCCOCC2CC2)cc1
InChIInChI=1S/C19H32N2O4/c20-8-9-21-13-18(22)15-25-19-5-3-16(4-6-19)7-10-23-11-12-24-14-17-1-2-17/h3-6,17-18,21-22H,1-2,7-15,20H2/t18-/m0/s1
InChIKeyRYGASCTWRDTSAA-SFHVURJKSA-N
MW352.48 g/mol
LogP0.96
Rot. Bonds15

About (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol

(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol (PubChem CID 54292131) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
PubChem CID54292131
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
SMILESNCCNC[C@H](O)COc1ccc(CCOCCOCC2CC2)cc1
InChIInChI=1S/C19H32N2O4/c20-8-9-21-13-18(22)15-25-19-5-3-16(4-6-19)7-10-23-11-12-24-14-17-1-2-17/h3-6,17-18,21-22H,1-2,7-15,20H2/t18-/m0/s1
InChIKeyRYGASCTWRDTSAA-SFHVURJKSA-N
XLogP0.96
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.96
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

1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
CID 67451404
1-[4-(aminomethyl)phenoxy]-3-(cyclopropylmethoxy)propan-2-ol
CID 43531580
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
1-(3-bromophenoxy)-3-[3-(cyclopropylmethoxy)propylamino]propan-2-ol
CID 103603711

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol (CID 54292131) is (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol is NCCNC[C@H](O)COc1ccc(CCOCCOCC2CC2)cc1.
What is the InChIKey of (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol?
The InChIKey is RYGASCTWRDTSAA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H32N2O4/c20-8-9-21-13-18(22)15-25-19-5-3-16(4-6-19)7-10-23-11-12-24-14-17-1-2-17/h3-6,17-18,21-22H,1-2,7-15,20H2/t18-/m0/s1.
What are the key properties of (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol?
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol has a molecular weight of 352.48 g/mol, XLogP of 0.96, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 54292131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).