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

C18H31NO2 — CID 60901755

IUPAC1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1cccc(C(C)C)c1
InChIInChI=1S/C18H31NO2/c1-14(2)7-6-10-21-13-18(20)12-19-17-9-5-8-16(11-17)15(3)4/h5,8-9,11,14-15,18-20H,6-7,10,12-13H2,1-4H3
InChIKeyPTWBMWRGMZAEFK-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.04
Rot. Bonds10

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

1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol (PubChem CID 60901755) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
PubChem CID60901755
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1cccc(C(C)C)c1
InChIInChI=1S/C18H31NO2/c1-14(2)7-6-10-21-13-18(20)12-19-17-9-5-8-16(11-17)15(3)4/h5,8-9,11,14-15,18-20H,6-7,10,12-13H2,1-4H3
InChIKeyPTWBMWRGMZAEFK-UHFFFAOYSA-N
XLogP4.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.04
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-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
1-(dimethylamino)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60900023
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009
1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol
CID 62303856
1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81352872
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902815
1-hexoxy-3-(4-propan-2-ylanilino)propan-2-ol
CID 60896579

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol (CID 60901755) is 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol is CC(C)CCCOCC(O)CNc1cccc(C(C)C)c1.
What is the InChIKey of 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol?
The InChIKey is PTWBMWRGMZAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-14(2)7-6-10-21-13-18(20)12-19-17-9-5-8-16(11-17)15(3)4/h5,8-9,11,14-15,18-20H,6-7,10,12-13H2,1-4H3.
What are the key properties of 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol?
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol has a molecular weight of 293.45 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol is sourced from PubChem (CID 60901755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).