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

C17H28ClNO2 — CID 106024294

IUPAC1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol
SMILESCCCCC(CCC)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H28ClNO2/c1-3-5-7-15(6-4-2)19-12-16(20)13-21-17-10-8-14(18)9-11-17/h8-11,15-16,19-20H,3-7,12-13H2,1-2H3
InChIKeyRCAVPBAMJYNPHS-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.03
Rot. Bonds11

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

1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol (PubChem CID 106024294) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol
PubChem CID106024294
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol
SMILESCCCCC(CCC)NCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H28ClNO2/c1-3-5-7-15(6-4-2)19-12-16(20)13-21-17-10-8-14(18)9-11-17/h8-11,15-16,19-20H,3-7,12-13H2,1-2H3
InChIKeyRCAVPBAMJYNPHS-UHFFFAOYSA-N
XLogP4.03
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635716
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
1-(4-chlorophenoxy)-N-ethylhexan-2-amine
CID 105125264
1-(4-chlorophenoxy)-N-methylhexan-2-amine
CID 105125626
1-(hexan-2-ylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 62200405
1-(2,5-dichlorophenoxy)-3-(hexan-3-ylamino)propan-2-ol
CID 62119307
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
1-(but-3-yn-2-ylamino)-3-(4-chlorophenoxy)propan-2-ol
CID 114416810
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938620
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-butylsulfanyl-3-(4-chlorophenoxy)propan-2-ol
CID 11346386

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol (CID 106024294) is 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol is CCCCC(CCC)NCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol?
The InChIKey is RCAVPBAMJYNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-3-5-7-15(6-4-2)19-12-16(20)13-21-17-10-8-14(18)9-11-17/h8-11,15-16,19-20H,3-7,12-13H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol?
1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol has a molecular weight of 313.87 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(octan-4-ylamino)propan-2-ol is sourced from PubChem (CID 106024294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).