4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide

C17H27N3O2 — CID 120941565

IUPAC4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide
SMILESCC(C)N(C)c1cccc(NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C17H27N3O2/c1-13(2)20(3)15-6-4-5-14(11-15)19-16(21)17(12-18)7-9-22-10-8-17/h4-6,11,13H,7-10,12,18H2,1-3H3,(H,19,21)
InChIKeyCJYKCRSFATYZRC-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.23
Rot. Bonds5

About 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide (PubChem CID 120941565) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide
PubChem CID120941565
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide
SMILESCC(C)N(C)c1cccc(NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C17H27N3O2/c1-13(2)20(3)15-6-4-5-14(11-15)19-16(21)17(12-18)7-9-22-10-8-17/h4-6,11,13H,7-10,12,18H2,1-3H3,(H,19,21)
InChIKeyCJYKCRSFATYZRC-UHFFFAOYSA-N
XLogP2.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[3-[methyl(propan-2-yl)amino]phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119883155
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
N-[3-[methyl(propan-2-yl)amino]phenyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 71992230
1-(aminomethyl)-N-[3-(2-methylpropanoylamino)phenyl]cyclopentane-1-carboxamide
CID 119709721
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-N,N-dimethylbenzamide
CID 115452538

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide (CID 120941565) is 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide is CC(C)N(C)c1cccc(NC(=O)C2(CN)CCOCC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide?
The InChIKey is CJYKCRSFATYZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(2)20(3)15-6-4-5-14(11-15)19-16(21)17(12-18)7-9-22-10-8-17/h4-6,11,13H,7-10,12,18H2,1-3H3,(H,19,21).
What are the key properties of 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120941565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).