1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol

C13H19NO2 — CID 117316559

IUPAC1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol
SMILESNCC1(c2ccc(C(O)CO)cc2)CCC1
InChIInChI=1S/C13H19NO2/c14-9-13(6-1-7-13)11-4-2-10(3-5-11)12(16)8-15/h2-5,12,15-16H,1,6-9,14H2
InChIKeyLHIRMBXDLCCMFJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.09
Rot. Bonds4

About 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol

1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol (PubChem CID 117316559) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol
PubChem CID117316559
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol
SMILESNCC1(c2ccc(C(O)CO)cc2)CCC1
InChIInChI=1S/C13H19NO2/c14-9-13(6-1-7-13)11-4-2-10(3-5-11)12(16)8-15/h2-5,12,15-16H,1,6-9,14H2
InChIKeyLHIRMBXDLCCMFJ-UHFFFAOYSA-N
XLogP1.09
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethane-1,2-diol
CID 117296074
[1-(4-propan-2-ylphenyl)cyclobutyl]methanamine
CID 28937935
[1-[4-(1,2-dimethoxyethyl)phenyl]cyclobutyl]methanamine
CID 117377033
[1-(4-tert-butylphenyl)cyclobutyl]methanamine
CID 43378542
1-[4-[1-(aminomethyl)cyclohexyl]phenyl]propan-2-ol
CID 117371859
1-[3-[1-(aminomethyl)cyclobutyl]phenyl]ethanol
CID 117113123
[1-(4-bromophenyl)cyclopentyl]methanamine
CID 43119067
[1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]cyclobutyl]methanamine
CID 117113179
4-[1-(aminomethyl)cyclohexyl]benzenethiol
CID 154826557
[1-(4-chlorophenyl)cycloheptyl]methanamine
CID 28937852
[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid
CID 82070647
1-[4-(1-isocyanatocyclopropyl)phenyl]ethane-1,2-diol
CID 117311993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol (CID 117316559) is 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol is NCC1(c2ccc(C(O)CO)cc2)CCC1.
What is the InChIKey of 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol?
The InChIKey is LHIRMBXDLCCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c14-9-13(6-1-7-13)11-4-2-10(3-5-11)12(16)8-15/h2-5,12,15-16H,1,6-9,14H2.
What are the key properties of 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol?
1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(aminomethyl)cyclobutyl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 117316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).