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

C18H25N3O — CID 155875497

IUPAC3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
SMILESCc1ccccc1CNC1CCc2onc(CN(C)C)c2C1
InChIInChI=1S/C18H25N3O/c1-13-6-4-5-7-14(13)11-19-15-8-9-18-16(10-15)17(20-22-18)12-21(2)3/h4-7,15,19H,8-12H2,1-3H3
InChIKeyKQIVJTNEEKQONR-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.69
Rot. Bonds5

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

3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine (PubChem CID 155875497) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
PubChem CID155875497
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
SMILESCc1ccccc1CNC1CCc2onc(CN(C)C)c2C1
InChIInChI=1S/C18H25N3O/c1-13-6-4-5-7-14(13)11-19-15-8-9-18-16(10-15)17(20-22-18)12-21(2)3/h4-7,15,19H,8-12H2,1-3H3
InChIKeyKQIVJTNEEKQONR-UHFFFAOYSA-N
XLogP2.69
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875502
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
CID 155878455
N-(cyclopropylmethyl)-5-[(2-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155875836
N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155873262
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide
CID 155878118
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide
CID 155871917
[5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanol
CID 155871563
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methoxypropanamide
CID 155876750
(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155878007
cis-(1S,3R)-3-methyl-N-[(2-methylphenyl)methyl]cyclopentan-1-amine
CID 95376461
N-[(2-methylphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 55193476

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine (CID 155875497) is 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine is Cc1ccccc1CNC1CCc2onc(CN(C)C)c2C1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
The InChIKey is KQIVJTNEEKQONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13-6-4-5-7-14(13)11-19-15-8-9-18-16(10-15)17(20-22-18)12-21(2)3/h4-7,15,19H,8-12H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine?
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine has a molecular weight of 299.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine is sourced from PubChem (CID 155875497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).