1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol

C17H29NO2 — CID 60902815

IUPAC1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCc1ccc(NCC(O)COCCCC(C)C)c(C)c1
InChIInChI=1S/C17H29NO2/c1-13(2)6-5-9-20-12-16(19)11-18-17-8-7-14(3)10-15(17)4/h7-8,10,13,16,18-19H,5-6,9,11-12H2,1-4H3
InChIKeyYJVCUMFJCRFUGS-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.53
Rot. Bonds9

About 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol

1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60902815) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID60902815
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCc1ccc(NCC(O)COCCCC(C)C)c(C)c1
InChIInChI=1S/C17H29NO2/c1-13(2)6-5-9-20-12-16(19)11-18-17-8-7-14(3)10-15(17)4/h7-8,10,13,16,18-19H,5-6,9,11-12H2,1-4H3
InChIKeyYJVCUMFJCRFUGS-UHFFFAOYSA-N
XLogP3.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.53
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-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 107788923
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009
1-(2-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 60898402
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
1-(2-butoxyethoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60901744
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-[(3-ethyl-1-methylpyrazol-4-yl)amino]-3-(4-methylpentoxy)propan-2-ol
CID 107462805

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol (CID 60902815) is 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol is Cc1ccc(NCC(O)COCCCC(C)C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is YJVCUMFJCRFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(2)6-5-9-20-12-16(19)11-18-17-8-7-14(3)10-15(17)4/h7-8,10,13,16,18-19H,5-6,9,11-12H2,1-4H3.
What are the key properties of 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60902815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).