[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine

C13H20N2O — CID 116937010

IUPAC[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine
SMILESNCc1cccc(C(N)C2CCOCC2)c1
InChIInChI=1S/C13H20N2O/c14-9-10-2-1-3-12(8-10)13(15)11-4-6-16-7-5-11/h1-3,8,11,13H,4-7,9,14-15H2
InChIKeyDOOUXJDZOGBWEI-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.57
Rot. Bonds3

About [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine

[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine (PubChem CID 116937010) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine
PubChem CID116937010
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine
SMILESNCc1cccc(C(N)C2CCOCC2)c1
InChIInChI=1S/C13H20N2O/c14-9-10-2-1-3-12(8-10)13(15)11-4-6-16-7-5-11/h1-3,8,11,13H,4-7,9,14-15H2
InChIKeyDOOUXJDZOGBWEI-UHFFFAOYSA-N
XLogP1.57
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(3-fluorophenyl)-(oxan-4-yl)methanamine
CID 95255362
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
(3-bromophenyl)-(oxan-4-yl)methanamine
CID 63934860
(3-cyclobutylphenyl)-(oxan-4-yl)methanamine
CID 114603376
(R)-cyclopropyl-(3-ethylphenyl)methanamine
CID 55277646
(S)-cyclopropyl-(3-ethylphenyl)methanamine
CID 131196510
(R)-naphthalen-2-yl(oxan-4-yl)methanamine
CID 171246771
[3-(1-cyclopropylethyl)phenyl]methanamine
CID 115014572
(R)-naphthalen-2-yl(oxan-4-yl)methanamine;hydrochloride
CID 171246772
(R)-cyclopropyl-[3-(methoxymethyl)phenyl]methanamine
CID 129411474
(R)-oxan-4-yl(pyridin-3-yl)methanamine
CID 15549943

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine?
The IUPAC name of [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine (CID 116937010) is [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine.
What is the SMILES notation for [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine?
The canonical SMILES for [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine is NCc1cccc(C(N)C2CCOCC2)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine?
The InChIKey is DOOUXJDZOGBWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-9-10-2-1-3-12(8-10)13(15)11-4-6-16-7-5-11/h1-3,8,11,13H,4-7,9,14-15H2.
What are the key properties of [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine?
[3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine has a molecular weight of 220.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-(oxan-4-yl)methanamine is sourced from PubChem (CID 116937010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).