N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine

C13H23N3O — CID 63955902

IUPACN-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCc1nc2c([nH]1)CCCCCC2
InChIInChI=1S/C13H23N3O/c1-17-9-8-14-10-13-15-11-6-4-2-3-5-7-12(11)16-13/h14H,2-10H2,1H3,(H,15,16)
InChIKeyLDBCPTQZYHTPBL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.80
Rot. Bonds5

About N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine

N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine (PubChem CID 63955902) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine
PubChem CID63955902
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCc1nc2c([nH]1)CCCCCC2
InChIInChI=1S/C13H23N3O/c1-17-9-8-14-10-13-15-11-6-4-2-3-5-7-12(11)16-13/h14H,2-10H2,1H3,(H,15,16)
InChIKeyLDBCPTQZYHTPBL-UHFFFAOYSA-N
XLogP1.80
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 63954273
N-methyl-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methanamine
CID 15851824
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-ylmethyl)propan-2-amine
CID 63927415
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)propanamide
CID 113081462
N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine
CID 63049737
2-methoxy-5-methyl-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 113081563
2-methyl-3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propan-1-amine
CID 83858442
3-(3,4-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)propanamide
CID 113081519
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-2-methoxyethanamine
CID 63772504
2-methoxy-N-[(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]ethanamine
CID 63772690
2-(2-bromophenyl)-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)acetamide
CID 113081535
4-propan-2-yl-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzenesulfonamide
CID 113081556

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine?
The IUPAC name of N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine (CID 63955902) is N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine.
What is the SMILES notation for N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine?
The canonical SMILES for N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine is COCCNCc1nc2c([nH]1)CCCCCC2.
What is the InChIKey of N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine?
The InChIKey is LDBCPTQZYHTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-17-9-8-14-10-13-15-11-6-4-2-3-5-7-12(11)16-13/h14H,2-10H2,1H3,(H,15,16).
What are the key properties of N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine?
N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine has a molecular weight of 237.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7,8,9-hexahydro-1H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxyethanamine is sourced from PubChem (CID 63955902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).