1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol

C16H26ClNO2 — CID 60635716

IUPAC1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
SMILESCCCCCC(C)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2/c1-3-4-5-6-13(2)18-11-15(19)12-20-16-9-7-14(17)8-10-16/h7-10,13,15,18-19H,3-6,11-12H2,1-2H3
InChIKeyOWHCXIZSZDCJEZ-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.64
Rot. Bonds10

About 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol

1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol (PubChem CID 60635716) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
PubChem CID60635716
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Name1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
SMILESCCCCCC(C)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO2/c1-3-4-5-6-13(2)18-11-15(19)12-20-16-9-7-14(17)8-10-16/h7-10,13,15,18-19H,3-6,11-12H2,1-2H3
InChIKeyOWHCXIZSZDCJEZ-UHFFFAOYSA-N
XLogP3.64
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.64
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-(4-methoxyphenoxy)propan-2-ol
CID 60635119
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-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol
CID 106024294
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 60635442
1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635591
1-(3,5-dimethylphenoxy)-3-(hexan-2-ylamino)propan-2-ol
CID 62199289
4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
CID 60634605
1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
CID 114416810
1-(heptan-2-ylamino)-3-methoxypropan-2-ol
CID 63930489
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938620

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol (CID 60635716) is 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol is CCCCCC(C)NCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol?
The InChIKey is OWHCXIZSZDCJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-3-4-5-6-13(2)18-11-15(19)12-20-16-9-7-14(17)8-10-16/h7-10,13,15,18-19H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol?
1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol has a molecular weight of 299.84 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol is sourced from PubChem (CID 60635716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).