[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone

C16H23NO3 — CID 116603107

IUPAC[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)C2(CN)CCOCC2)cc1
InChIInChI=1S/C16H23NO3/c1-2-9-20-14-5-3-13(4-6-14)15(18)16(12-17)7-10-19-11-8-16/h3-6H,2,7-12,17H2,1H3
InChIKeyBDZMKEHDDQMXMU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.41
Rot. Bonds6

About [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone

[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone (PubChem CID 116603107) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
PubChem CID116603107
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)C2(CN)CCOCC2)cc1
InChIInChI=1S/C16H23NO3/c1-2-9-20-14-5-3-13(4-6-14)15(18)16(12-17)7-10-19-11-8-16/h3-6H,2,7-12,17H2,1H3
InChIKeyBDZMKEHDDQMXMU-UHFFFAOYSA-N
XLogP2.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-propoxyphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570590
4-(aminomethyl)-N-[2-(4-bromophenoxy)ethyl]-N-ethyloxane-4-carboxamide
CID 120935339
4-(aminomethyl)-N-[2-(4-methylphenoxy)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918344
(4-propoxyphenyl)-(3-propylpiperidin-3-yl)methanone
CID 116569714
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
4-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120918678
4-(aminomethyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methyloxane-4-carboxamide
CID 120920103
[1-(aminomethyl)cyclopropyl]-(4-methylphenyl)methanone
CID 116601146
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291122
(2-ethylpyrrolidin-2-yl)-(4-propoxyphenyl)methanone
CID 116608174
4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
CID 120931515

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone (CID 116603107) is [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)C2(CN)CCOCC2)cc1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone?
The InChIKey is BDZMKEHDDQMXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-9-20-14-5-3-13(4-6-14)15(18)16(12-17)7-10-19-11-8-16/h3-6H,2,7-12,17H2,1H3.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone?
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone has a molecular weight of 277.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 116603107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).