2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol

C12H17F2NO2 — CID 79135604

IUPAC2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol
SMILESCCC(CN)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-2-8(7-15)11(16)9-3-5-10(6-4-9)17-12(13)14/h3-6,8,11-12,16H,2,7,15H2,1H3
InChIKeyOKRSHAYTNZZGRQ-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.31
Rot. Bonds6

About 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol

2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol (PubChem CID 79135604) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol
PubChem CID79135604
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol
SMILESCCC(CN)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-2-8(7-15)11(16)9-3-5-10(6-4-9)17-12(13)14/h3-6,8,11-12,16H,2,7,15H2,1H3
InChIKeyOKRSHAYTNZZGRQ-UHFFFAOYSA-N
XLogP2.31
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
(R)-amino-[4-(difluoromethoxy)phenyl]methanol
CID 131969253
1-[4-(difluoromethoxy)phenyl]-N,2-diethylbutan-1-amine
CID 105013922
1-[4-(difluoromethoxy)phenyl]-3-methylpentan-1-ol
CID 65150516
4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
CID 171894158
1-[4-(difluoromethoxy)phenyl]-N,N-dimethylethane-1,2-diamine
CID 16793435
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate
CID 43147898
1-[4-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 43280106
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol (CID 79135604) is 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol is CCC(CN)C(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol?
The InChIKey is OKRSHAYTNZZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-2-8(7-15)11(16)9-3-5-10(6-4-9)17-12(13)14/h3-6,8,11-12,16H,2,7,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol?
2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol has a molecular weight of 245.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol is sourced from PubChem (CID 79135604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).