4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide

C16H21N3O2 — CID 115439059

IUPAC4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(CN)CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-12(14-4-2-13(10-17)3-5-14)19-15(20)16(11-18)6-8-21-9-7-16/h2-5,12H,6-9,11,18H2,1H3,(H,19,20)
InChIKeyVTTFNTPUBXMTLB-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.49
Rot. Bonds4

About 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide (PubChem CID 115439059) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide
PubChem CID115439059
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide
SMILESCC(NC(=O)C1(CN)CCOCC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O2/c1-12(14-4-2-13(10-17)3-5-14)19-15(20)16(11-18)6-8-21-9-7-16/h2-5,12H,6-9,11,18H2,1H3,(H,19,20)
InChIKeyVTTFNTPUBXMTLB-UHFFFAOYSA-N
XLogP1.49
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115439757
4-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115439766
4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120921735
4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 120931700
4-(aminomethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide
CID 120919609
4-(aminomethyl)-N-(1-naphthalen-2-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120918944
4-(aminomethyl)-N-[(1R)-1-(3-methylphenyl)ethyl]oxane-4-carboxamide
CID 115439767
4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120927321
4-(aminomethyl)-N-[1-(4-pyrazol-1-ylphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120935805
4-(aminomethyl)-N-(1-thiophen-2-ylethyl)oxane-4-carboxamide
CID 113310086
4-(aminomethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120923965
1-(aminomethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 115448741

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide (CID 115439059) is 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide is CC(NC(=O)C1(CN)CCOCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide?
The InChIKey is VTTFNTPUBXMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(14-4-2-13(10-17)3-5-14)19-15(20)16(11-18)6-8-21-9-7-16/h2-5,12H,6-9,11,18H2,1H3,(H,19,20).
What are the key properties of 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 115439059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).