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

C18H31NO2 — CID 60635591

IUPAC1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
SMILESCCCCCC(C)NCC(O)COc1cccc(CC)c1
InChIInChI=1S/C18H31NO2/c1-4-6-7-9-15(3)19-13-17(20)14-21-18-11-8-10-16(5-2)12-18/h8,10-12,15,17,19-20H,4-7,9,13-14H2,1-3H3
InChIKeyNACTUDLIMMPZBO-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.55
Rot. Bonds11

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

1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol (PubChem CID 60635591) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
PubChem CID60635591
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
SMILESCCCCCC(C)NCC(O)COc1cccc(CC)c1
InChIInChI=1S/C18H31NO2/c1-4-6-7-9-15(3)19-13-17(20)14-21-18-11-8-10-16(5-2)12-18/h8,10-12,15,17,19-20H,4-7,9,13-14H2,1-3H3
InChIKeyNACTUDLIMMPZBO-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 60635442
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-(3-ethylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635464
1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60743860
1-(dicyclopropylmethylamino)-3-(3-ethylphenoxy)propan-2-ol
CID 60713290
1-[[(1S)-1-cyclopentylethyl]amino]-3-(3-ethylphenoxy)propan-2-ol
CID 81389982
1-(3-ethylphenoxy)-3-[[(1S)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 81391202
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
1-(3,5-dimethylphenoxy)-3-(hexan-2-ylamino)propan-2-ol
CID 62199289

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol (CID 60635591) is 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol is CCCCCC(C)NCC(O)COc1cccc(CC)c1.
What is the InChIKey of 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol?
The InChIKey is NACTUDLIMMPZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-6-7-9-15(3)19-13-17(20)14-21-18-11-8-10-16(5-2)12-18/h8,10-12,15,17,19-20H,4-7,9,13-14H2,1-3H3.
What are the key properties of 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol?
1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol has a molecular weight of 293.45 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol is sourced from PubChem (CID 60635591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).