(2-tert-butylphenyl)-(oxan-4-yl)methanamine

C16H25NO — CID 115856077

IUPAC(2-tert-butylphenyl)-(oxan-4-yl)methanamine
SMILESCC(C)(C)c1ccccc1C(N)C1CCOCC1
InChIInChI=1S/C16H25NO/c1-16(2,3)14-7-5-4-6-13(14)15(17)12-8-10-18-11-9-12/h4-7,12,15H,8-11,17H2,1-3H3
InChIKeyQOUACINZFLJCLN-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.41
Rot. Bonds2

About (2-tert-butylphenyl)-(oxan-4-yl)methanamine

(2-tert-butylphenyl)-(oxan-4-yl)methanamine (PubChem CID 115856077) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2-tert-butylphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(2-tert-butylphenyl)-(oxan-4-yl)methanamine
PubChem CID115856077
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2-tert-butylphenyl)-(oxan-4-yl)methanamine
SMILESCC(C)(C)c1ccccc1C(N)C1CCOCC1
InChIInChI=1S/C16H25NO/c1-16(2,3)14-7-5-4-6-13(14)15(17)12-8-10-18-11-9-12/h4-7,12,15H,8-11,17H2,1-3H3
InChIKeyQOUACINZFLJCLN-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242964
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
(2-fluorophenyl)-(oxan-4-yl)methanamine
CID 63934888
(R)-(2,3-dimethylphenyl)-(oxan-4-yl)methanamine
CID 131424754
cyclobutyl-[2-(trifluoromethyl)phenyl]methanamine
CID 64986967
(S)-naphthalen-1-yl(oxan-4-yl)methanamine;hydrochloride
CID 171243613
(S)-cyclopentyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171226251
(R)-(3-fluoro-2-methylphenyl)-(oxan-4-yl)methanamine
CID 131552715
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
(R)-cyclohexyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206677
(S)-(2,3-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241038
(R)-[4-methoxy-2-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249121

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (2-tert-butylphenyl)-(oxan-4-yl)methanamine (CID 115856077) is (2-tert-butylphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (2-tert-butylphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (2-tert-butylphenyl)-(oxan-4-yl)methanamine is CC(C)(C)c1ccccc1C(N)C1CCOCC1.
What is the InChIKey of (2-tert-butylphenyl)-(oxan-4-yl)methanamine?
The InChIKey is QOUACINZFLJCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,3)14-7-5-4-6-13(14)15(17)12-8-10-18-11-9-12/h4-7,12,15H,8-11,17H2,1-3H3.
What are the key properties of (2-tert-butylphenyl)-(oxan-4-yl)methanamine?
(2-tert-butylphenyl)-(oxan-4-yl)methanamine has a molecular weight of 247.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 115856077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).