1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol

C17H29NO3 — CID 107262271

IUPAC1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(CNC(C)C)cc1
InChIInChI=1S/C17H29NO3/c1-4-5-10-20-12-16(19)13-21-17-8-6-15(7-9-17)11-18-14(2)3/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3
InChIKeyCLFSBFLCAJJSHG-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.74
Rot. Bonds11

About 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol

1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol (PubChem CID 107262271) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
PubChem CID107262271
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(CNC(C)C)cc1
InChIInChI=1S/C17H29NO3/c1-4-5-10-20-12-16(19)13-21-17-8-6-15(7-9-17)11-18-14(2)3/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3
InChIKeyCLFSBFLCAJJSHG-UHFFFAOYSA-N
XLogP2.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 107263390
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 82007237
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol (CID 107262271) is 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol is CCCCOCC(O)COc1ccc(CNC(C)C)cc1.
What is the InChIKey of 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is CLFSBFLCAJJSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-5-10-20-12-16(19)13-21-17-8-6-15(7-9-17)11-18-14(2)3/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3.
What are the key properties of 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol?
1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 295.42 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 107262271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).