1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol

C18H31NO4 — CID 177126524

IUPAC1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(OCCCOC(C)C)cc1
InChIInChI=1S/C18H31NO4/c1-14(2)19-12-16(20)13-23-18-8-6-17(7-9-18)22-11-5-10-21-15(3)4/h6-9,14-16,19-20H,5,10-13H2,1-4H3
InChIKeyBBBNGQGRSGSJHQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.62
Rot. Bonds12

About 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol

1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol (PubChem CID 177126524) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
PubChem CID177126524
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(OCCCOC(C)C)cc1
InChIInChI=1S/C18H31NO4/c1-14(2)19-12-16(20)13-23-18-8-6-17(7-9-18)22-11-5-10-21-15(3)4/h6-9,14-16,19-20H,5,10-13H2,1-4H3
InChIKeyBBBNGQGRSGSJHQ-UHFFFAOYSA-N
XLogP2.62
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
CID 94005035
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 71364968
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol (CID 177126524) is 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol is CC(C)NCC(O)COc1ccc(OCCCOC(C)C)cc1.
What is the InChIKey of 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol?
The InChIKey is BBBNGQGRSGSJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-14(2)19-12-16(20)13-23-18-8-6-17(7-9-18)22-11-5-10-21-15(3)4/h6-9,14-16,19-20H,5,10-13H2,1-4H3.
What are the key properties of 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol?
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 177126524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).