4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide

C17H26N2O2 — CID 120931700

IUPAC4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide
SMILESCc1cc(C)cc(C(C)NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C17H26N2O2/c1-12-8-13(2)10-15(9-12)14(3)19-16(20)17(11-18)4-6-21-7-5-17/h8-10,14H,4-7,11,18H2,1-3H3,(H,19,20)
InChIKeyCMTKYPVLAKVJEY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.24
Rot. Bonds4

About 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide (PubChem CID 120931700) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide
PubChem CID120931700
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide
SMILESCc1cc(C)cc(C(C)NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C17H26N2O2/c1-12-8-13(2)10-15(9-12)14(3)19-16(20)17(11-18)4-6-21-7-5-17/h8-10,14H,4-7,11,18H2,1-3H3,(H,19,20)
InChIKeyCMTKYPVLAKVJEY-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[(1R)-1-(3-methylphenyl)ethyl]oxane-4-carboxamide
CID 115439767
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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carboxamide
CID 120919609
4-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120921735
4-(aminomethyl)-N-(1-naphthalen-2-ylethyl)oxane-4-carboxamide;hydrochloride
CID 120918944
4-(aminomethyl)-N-[1-(4-cyanophenyl)ethyl]oxane-4-carboxamide
CID 115439059
4-(aminomethyl)-N-[1-(2,4-dimethylphenyl)ethyl]oxane-4-carboxamide
CID 115439158
4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120927321
4-(aminomethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120923965
4-(aminomethyl)-N-(1-thiophen-2-ylethyl)oxane-4-carboxamide
CID 113310086
4-(aminomethyl)-N-[(2S)-1-hydroxypropan-2-yl]oxane-4-carboxamide
CID 107219096

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide (CID 120931700) is 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide is Cc1cc(C)cc(C(C)NC(=O)C2(CN)CCOCC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide?
The InChIKey is CMTKYPVLAKVJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-8-13(2)10-15(9-12)14(3)19-16(20)17(11-18)4-6-21-7-5-17/h8-10,14H,4-7,11,18H2,1-3H3,(H,19,20).
What are the key properties of 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(3,5-dimethylphenyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 120931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).