1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol

C18H31NO2 — CID 62303856

IUPAC1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol
SMILESCCC(NCC(O)COCCCC(C)C)c1ccccc1
InChIInChI=1S/C18H31NO2/c1-4-18(16-10-6-5-7-11-16)19-13-17(20)14-21-12-8-9-15(2)3/h5-7,10-11,15,17-20H,4,8-9,12-14H2,1-3H3
InChIKeyBSXXITABVZBBBD-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.54
Rot. Bonds11

About 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol

1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol (PubChem CID 62303856) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol
PubChem CID62303856
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol
SMILESCCC(NCC(O)COCCCC(C)C)c1ccccc1
InChIInChI=1S/C18H31NO2/c1-4-18(16-10-6-5-7-11-16)19-13-17(20)14-21-12-8-9-15(2)3/h5-7,10-11,15,17-20H,4,8-9,12-14H2,1-3H3
InChIKeyBSXXITABVZBBBD-UHFFFAOYSA-N
XLogP3.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylpropylamino)butan-2-ol
CID 62305218
1-cyclopentyloxy-3-(1-phenylpropylamino)propan-2-ol
CID 62306417
1-[(2-methylpropan-2-yl)oxy]-3-(1-phenylpropylamino)propan-2-ol
CID 62306251
1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81352872
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
1-(furan-2-ylmethoxy)-3-(1-phenylpropylamino)propan-2-ol
CID 62306419
1-[(2-hydroxy-1-phenylethyl)amino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989914
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
1-[(2-methoxy-1-phenylethyl)amino]-4-methylpentan-2-ol
CID 103913530
1-(ethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 60702220

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol (CID 62303856) is 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol is CCC(NCC(O)COCCCC(C)C)c1ccccc1.
What is the InChIKey of 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol?
The InChIKey is BSXXITABVZBBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-18(16-10-6-5-7-11-16)19-13-17(20)14-21-12-8-9-15(2)3/h5-7,10-11,15,17-20H,4,8-9,12-14H2,1-3H3.
What are the key properties of 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol?
1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol has a molecular weight of 293.45 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol is sourced from PubChem (CID 62303856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).