3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine

C18H25N3O2 — CID 155875502

IUPAC3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
SMILESCOc1ccc(CNC2CCc3onc(CN(C)C)c3C2)cc1
InChIInChI=1S/C18H25N3O2/c1-21(2)12-17-16-10-14(6-9-18(16)23-20-17)19-11-13-4-7-15(22-3)8-5-13/h4-5,7-8,14,19H,6,9-12H2,1-3H3
InChIKeyWSSGLMHIDSKALM-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.39
Rot. Bonds6

About 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine

3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine (PubChem CID 155875502) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
PubChem CID155875502
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
SMILESCOc1ccc(CNC2CCc3onc(CN(C)C)c3C2)cc1
InChIInChI=1S/C18H25N3O2/c1-21(2)12-17-16-10-14(6-9-18(16)23-20-17)19-11-13-4-7-15(22-3)8-5-13/h4-5,7-8,14,19H,6,9-12H2,1-3H3
InChIKeyWSSGLMHIDSKALM-UHFFFAOYSA-N
XLogP2.39
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine with MolForge

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Related Compounds

N-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155874639
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
CID 155878455
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 155877431
N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155874627
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
[5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanol
CID 155871563
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 126817915
N-[(4-methoxyphenyl)methyl]oxolan-3-amine
CID 63332037
(5R)-5-[[4-(4-methoxyphenoxy)phenyl]methylamino]piperidin-2-one
CID 97351119

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine (CID 155875502) is 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine is COc1ccc(CNC2CCc3onc(CN(C)C)c3C2)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The InChIKey is WSSGLMHIDSKALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-21(2)12-17-16-10-14(6-9-18(16)23-20-17)19-11-13-4-7-15(22-3)8-5-13/h4-5,7-8,14,19H,6,9-12H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine has a molecular weight of 315.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine is sourced from PubChem (CID 155875502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).