[4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine

C19H21N3O — CID 166247306

IUPAC[4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2cccc(-c3ccc4nc[nH]c4c3)c2)CCOCC1
InChIInChI=1S/C19H21N3O/c20-12-19(6-8-23-9-7-19)16-3-1-2-14(10-16)15-4-5-17-18(11-15)22-13-21-17/h1-5,10-11,13H,6-9,12,20H2,(H,21,22)
InChIKeySSHQGHTWYJZMLK-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.24
Rot. Bonds3

About [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine

[4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine (PubChem CID 166247306) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine
PubChem CID166247306
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name[4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2cccc(-c3ccc4nc[nH]c4c3)c2)CCOCC1
InChIInChI=1S/C19H21N3O/c20-12-19(6-8-23-9-7-19)16-3-1-2-14(10-16)15-4-5-17-18(11-15)22-13-21-17/h1-5,10-11,13H,6-9,12,20H2,(H,21,22)
InChIKeySSHQGHTWYJZMLK-UHFFFAOYSA-N
XLogP3.24
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3H-benzimidazol-5-yl)cyclobutyl]methanamine
CID 82607892
3-[3-(3H-benzimidazol-5-yl)oxetan-3-yl]propan-1-amine
CID 116870087
[4-(3-methoxyphenyl)oxan-4-yl]methanamine
CID 61264029
[1-(aminomethyl)cyclopropyl]-(3H-benzimidazol-5-yl)methanone
CID 116921281
3-(3H-benzimidazol-5-yl)-N-[(2R)-1-morpholin-4-ylpropan-2-yl]benzamide
CID 126446790
N-[4-(hydroxymethyl)oxan-4-yl]-3H-benzimidazole-5-carboxamide
CID 106297402
4-[[2-(3H-benzimidazol-5-yl)phenyl]methyl]morpholine
CID 29185404
1-[3-(3H-benzimidazol-5-yl)oxetan-3-yl]-N-methylmethanamine
CID 116869295
[4-(3H-benzimidazol-5-yl)phenyl]methanamine;5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 143629716
3-(3H-benzimidazol-5-yl)-N,N-dimethylbenzamide
CID 175533007
3-[1-(aminomethyl)cyclopropyl]aniline
CID 82275301
2-amino-1-[3-(3H-benzimidazol-5-yl)oxetan-3-yl]ethanol
CID 116874515

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine (CID 166247306) is [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine is NCC1(c2cccc(-c3ccc4nc[nH]c4c3)c2)CCOCC1.
What is the InChIKey of [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine?
The InChIKey is SSHQGHTWYJZMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c20-12-19(6-8-23-9-7-19)16-3-1-2-14(10-16)15-4-5-17-18(11-15)22-13-21-17/h1-5,10-11,13H,6-9,12,20H2,(H,21,22).
What are the key properties of [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine?
[4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine has a molecular weight of 307.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3H-benzimidazol-5-yl)phenyl]oxan-4-yl]methanamine is sourced from PubChem (CID 166247306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).