1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol

C17H29NO2 — CID 60635442

IUPAC1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
SMILESCCCCCC(C)NCC(O)COc1cccc(C)c1
InChIInChI=1S/C17H29NO2/c1-4-5-6-9-15(3)18-12-16(19)13-20-17-10-7-8-14(2)11-17/h7-8,10-11,15-16,18-19H,4-6,9,12-13H2,1-3H3
InChIKeyXTPYURSBAZZKBD-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.29
Rot. Bonds10

About 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol

1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol (PubChem CID 60635442) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
PubChem CID60635442
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
SMILESCCCCCC(C)NCC(O)COc1cccc(C)c1
InChIInChI=1S/C17H29NO2/c1-4-5-6-9-15(3)18-12-16(19)13-20-17-10-7-8-14(2)11-17/h7-8,10-11,15-16,18-19H,4-6,9,12-13H2,1-3H3
InChIKeyXTPYURSBAZZKBD-UHFFFAOYSA-N
XLogP3.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.29
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-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635591
3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butan-1-ol
CID 83176233
1-(3,5-dimethylphenoxy)-3-(hexan-2-ylamino)propan-2-ol
CID 62199289
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
1-(heptan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60635119
1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635716
1-(4-bromophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635405
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-(1-imidazol-1-ylpropan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 61479372

Frequently Asked Questions

What is the IUPAC name of 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol (CID 60635442) is 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol is CCCCCC(C)NCC(O)COc1cccc(C)c1.
What is the InChIKey of 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is XTPYURSBAZZKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-5-6-9-15(3)18-12-16(19)13-20-17-10-7-8-14(2)11-17/h7-8,10-11,15-16,18-19H,4-6,9,12-13H2,1-3H3.
What are the key properties of 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol?
1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 60635442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).