N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine

C16H21N3O — CID 72883296

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine
SMILESCN(Cc1ncc[nH]1)CC1CCOc2ccccc2C1
InChIInChI=1S/C16H21N3O/c1-19(12-16-17-7-8-18-16)11-13-6-9-20-15-5-3-2-4-14(15)10-13/h2-5,7-8,13H,6,9-12H2,1H3,(H,17,18)
InChIKeyGVLAWIUYEPINAX-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.48
Rot. Bonds4

About N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine

N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine (PubChem CID 72883296) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine
PubChem CID72883296
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine
SMILESCN(Cc1ncc[nH]1)CC1CCOc2ccccc2C1
InChIInChI=1S/C16H21N3O/c1-19(12-16-17-7-8-18-16)11-13-6-9-20-15-5-3-2-4-14(15)10-13/h2-5,7-8,13H,6,9-12H2,1H3,(H,17,18)
InChIKeyGVLAWIUYEPINAX-UHFFFAOYSA-N
XLogP2.48
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lepidine C
CID 100927765
4-[3-(4-Butyl-phenoxy)-propyl]-1H-imidazole
CID 21193574
1-[5-(4-Ethylphenoxy)pentyl]imidazole
CID 2852313
2-(3-(2-((1H-Imidazol-2-yl)methyl)-6-methoxyphenoxy)benzyl)-1H-imidazole
CID 131751423
2-(4-Butoxy-phenyl)-1H-imidazole
CID 11195292
4-[3-(3-tert-Butyl-phenoxy)-propyl]-1H-imidazole
CID 11242364
4-(3-m-Tolyloxy-propyl)-1H-imidazole
CID 11264399
4-[3-(3-Isopropyl-phenoxy)-propyl]-1H-imidazole
CID 11368548
4-[3-(3-Ethyl-phenoxy)-propyl]-1H-imidazole
CID 11817092
1-[5-(3-Methylphenoxy)pentyl]imidazole
CID 3787293
1-[5-(2-Methylphenoxy)pentyl]imidazole
CID 3841658
1-[5-(2,5-Dimethylphenoxy)pentyl]imidazole
CID 4993461

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine (CID 72883296) is N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine is CN(Cc1ncc[nH]1)CC1CCOc2ccccc2C1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
The InChIKey is GVLAWIUYEPINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(12-16-17-7-8-18-16)11-13-6-9-20-15-5-3-2-4-14(15)10-13/h2-5,7-8,13H,6,9-12H2,1H3,(H,17,18).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine has a molecular weight of 271.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine is sourced from PubChem (CID 72883296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).